N-[(2R,3R)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase ID: 340333
• Molecular Formular: C26H37ClN4O3
• Molecular Mass: 489.04998
• Monoisotopic Mass: 488.25541874
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OCCOC)cccc3)CC1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1c(C)nn(c1Cl)C)cccc2
• InChI: InChI=1S/C26H37ClN4O3/c1-17(2)25(32)28-22-19-8-6-7-9-21(19)26(23(22)34-15-14-33-5)10-12-31(13-11-26)16-20-18(3)29-30(4)24(20)27/h6-9,17,22-23H,10-16H2,1-5H3,(H,28,32)/t22-,23+/m1/s1
• InChIKey: HXHOSZXIJUPRQP-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• Synonyms: N-[(2R*,3R*)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17370047
• LogD (pH = 7.4): 1.9479983
• Log P: 2.8156908
• Molar Refractivity: 146.2216 cm^3
• Polarizability: 52.4443 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -4.97
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6