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

• ChemBase编号: 324444
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)CC(C)C)cccc2
• InChI: InChI=1S/C31H35N3O3/c1-21(2)20-22-11-13-23(14-12-22)30(36)34-18-15-31(16-19-34)25-9-5-4-8-24(25)27(28(31)37-3)33-29(35)26-10-6-7-17-32-26/h4-14,17,21,27-28H,15-16,18-20H2,1-3H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: VZJVYODPNAYIOJ-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.529958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.809367
• LogD (pH = 7.4): 4.809381
• Log P: 4.8093843
• 摩尔折射率: 144.9384 cm^3
• 极化性: 55.537964 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -7.44
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4