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

• ChemBase编号: 341274
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)c1ccc(NC(=O)C)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)NC(=O)C)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-19(34)31-22-9-7-21(8-10-22)28(36)33-17-13-29(14-18-33)24-6-4-3-5-23(24)25(26(29)37-2)32-27(35)20-11-15-30-16-12-20/h3-12,15-16,25-26H,13-14,17-18H2,1-2H3,(H,31,34)(H,32,35)/t25-,26+/m1/s1
• InChIKey: WEAYYPJASZBSGJ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9686419
• LogD (pH = 7.4): 1.971628
• Log P: 1.9716666
• 摩尔折射率: 141.3816 cm^3
• 极化性: 53.131058 Å^3
• 极化表面积: 100.63 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: 2
• Log P: 1.89
• LOG S: -6.27
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4