N-[(2R,3R)-1'-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase ID: 778581
• Molecular Formular: C27H30N4O3S
• Molecular Mass: 490.6171
• Monoisotopic Mass: 490.20386184
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1sc(nc1C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)Cc1sc(nc1C)C)cccc2
• InChI: InChI=1S/C27H30N4O3S/c1-17-22(35-18(2)29-17)16-23(32)31-14-11-27(12-15-31)20-9-5-4-8-19(20)24(25(27)34-3)30-26(33)21-10-6-7-13-28-21/h4-10,13,24-25H,11-12,14-16H2,1-3H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: NFPYVGAURHVUTM-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• Synonyms: N-{(2R*,3R*)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.532681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.143742
• LogD (pH = 7.4): 2.1456122
• Log P: 2.145639
• Molar Refractivity: 134.2227 cm^3
• Polarizability: 51.619473 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.97
• LOG S: -6.17
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4