N-[(2R,3R)-1'-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase ID: 317745
• Molecular Formular: C27H32ClN3O3
• Molecular Mass: 482.01428
• Monoisotopic Mass: 481.21321958
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)C(C)C)[C@@H]3OC)cccc4)CC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cc3CCCc3nc1Cl)cccc2
• InChI: InChI=1S/C27H32ClN3O3/c1-16(2)25(32)30-22-18-8-4-5-9-20(18)27(23(22)34-3)11-13-31(14-12-27)26(33)19-15-17-7-6-10-21(17)29-24(19)28/h4-5,8-9,15-16,22-23H,6-7,10-14H2,1-3H3,(H,30,32)/t22-,23+/m1/s1
• InChIKey: DYDKIWIGYNQHOQ-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• Synonyms: N-{(2R*,3R*)-1'-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.666696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.829117
• LogD (pH = 7.4): 3.829125
• Log P: 3.8291273
• Molar Refractivity: 133.373 cm^3
• Polarizability: 50.99275 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -6.75
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2