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

• ChemBase编号: 401679
• 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)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)CC(C)C)cccc2
• InChI: InChI=1S/C31H35N3O3/c1-21(2)20-22-8-10-24(11-9-22)30(36)34-18-14-31(15-19-34)26-7-5-4-6-25(26)27(28(31)37-3)33-29(35)23-12-16-32-17-13-23/h4-13,16-17,21,27-28H,14-15,18-20H2,1-3H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: KXCNRRDERVZVKS-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-4-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-4-carboxamide
• 别名: N-[(2R*,3R*)-1'-(4-isobutylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.787496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4205093
• LogD (pH = 7.4): 4.423496
• Log P: 4.423534
• 摩尔折射率: 145.3104 cm^3
• 极化性: 55.532314 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: 4.36
• LOG S: -7.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4