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

• ChemBase编号: 358824
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)C1(C)CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)C1(C)CCCCC1)cccc2
• InChI: InChI=1S/C28H35N3O3/c1-27(12-6-3-7-13-27)26(33)31-18-14-28(15-19-31)22-9-5-4-8-21(22)23(24(28)34-2)30-25(32)20-10-16-29-17-11-20/h4-5,8-11,16-17,23-24H,3,6-7,12-15,18-19H2,1-2H3,(H,30,32)/t23-,24+/m1/s1
• InChIKey: PCDXVGGZUKTXPJ-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(1-methylcyclohexanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(1-methylcyclohexanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(1-methylcyclohexyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.93605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5462685
• LogD (pH = 7.4): 3.54926
• Log P: 3.5492983
• 摩尔折射率: 131.5513 cm^3
• 极化性: 51.02925 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.14
• LOG S: -5.36
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3