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

• ChemBase编号: 369920
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)c1c(c(ccc1)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1cccc(c1C)C)cccc2
• InChI: InChI=1S/C29H31N3O3/c1-19-7-6-9-22(20(19)2)28(34)32-17-13-29(14-18-32)24-10-5-4-8-23(24)25(26(29)35-3)31-27(33)21-11-15-30-16-12-21/h4-12,15-16,25-26H,13-14,17-18H2,1-3H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: WUGMNEZJEMYQND-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.757774
• LogD (pH = 7.4): 3.7607605
• Log P: 3.760799
• 摩尔折射率: 136.601 cm^3
• 极化性: 51.772327 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: 3.35
• LOG S: -6.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3