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

• ChemBase编号: 386864
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)c1ccc(C(=O)C)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)C(=O)C)cccc2
• InChI: InChI=1S/C29H29N3O4/c1-19(33)20-7-9-22(10-8-20)28(35)32-17-13-29(14-18-32)24-6-4-3-5-23(24)25(26(29)36-2)31-27(34)21-11-15-30-16-12-21/h3-12,15-16,25-26H,13-14,17-18H2,1-2H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: LYPAUATVYKIANZ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.288579
• LogD (pH = 7.4): 2.2915652
• Log P: 2.2916036
• 摩尔折射率: 136.9214 cm^3
• 极化性: 51.981316 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.8
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4