N-[(2R,3R)-1'-(2-cyclohexylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 326352
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C12([C@H]([C@H](NC(=O)c3cnccc3)c3c1cccc3)O)CCN(C(=O)CC1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1cccnc1)CC1CCCCC1
• InChI: InChI=1S/C27H33N3O3/c31-23(17-19-7-2-1-3-8-19)30-15-12-27(13-16-30)22-11-5-4-10-21(22)24(25(27)32)29-26(33)20-9-6-14-28-18-20/h4-6,9-11,14,18-19,24-25,32H,1-3,7-8,12-13,15-17H2,(H,29,33)/t24-,25+/m1/s1
• InChIKey: IQEAPDCEUQXYQW-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2-cyclohexylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(2-cyclohexylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(cyclohexylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.299837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5337057
• LogD (pH = 7.4): 2.5386944
• Log P: 2.538759
• 摩尔折射率: 126.8742 cm^3
• 极化性: 49.116432 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.59
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4