N-[(2R,3R)-2-methoxy-1'-(5-methyl-1H-indole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 314152
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: c1([nH]c2c(c1)cc(cc2)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([nH]1)ccc(c3)C)cccc2
• InChI: InChI=1S/C30H30N4O3/c1-19-7-8-24-21(17-19)18-25(32-24)29(36)34-15-11-30(12-16-34)23-6-4-3-5-22(23)26(27(30)37-2)33-28(35)20-9-13-31-14-10-20/h3-10,13-14,17-18,26-27,32H,11-12,15-16H2,1-2H3,(H,33,35)/t26-,27+/m1/s1
• InChIKey: ZPGPVWRDLAIWHM-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(5-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'-(5-methyl-1H-indole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(5-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: 12.571277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2631161
• LogD (pH = 7.4): 3.2661
• Log P: 3.2661407
• 摩尔折射率: 142.5238 cm^3
• 极化性: 55.22058 Å^3
• 极化表面积: 87.32 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: 3.3
• LOG S: -7.1
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3