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

• ChemBase编号: 506821
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1cc3c(n1C)cccc3)cccc2
• InChI: InChI=1S/C30H30N4O3/c1-33-24-10-6-3-7-21(24)19-25(33)29(36)34-17-13-30(14-18-34)23-9-5-4-8-22(23)26(27(30)37-2)32-28(35)20-11-15-31-16-12-20/h3-12,15-16,19,26-27H,13-14,17-18H2,1-2H3,(H,32,35)/t26-,27+/m1/s1
• InChIKey: VRWKYSNGXLSTTB-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.85967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9733708
• LogD (pH = 7.4): 2.976357
• Log P: 2.9763954
• 摩尔折射率: 142.3793 cm^3
• 极化性: 55.21826 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3