N-[(2R,3R)-1'-[3-(dimethylcarbamoyl)propanoyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 408453
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)CCC(=O)N(C)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)CCC(=O)N(C)C)cccc2
• InChI: InChI=1S/C27H34N4O4/c1-4-35-25-24(29-26(34)19-8-7-15-28-18-19)20-9-5-6-10-21(20)27(25)13-16-31(17-14-27)23(33)12-11-22(32)30(2)3/h5-10,15,18,24-25H,4,11-14,16-17H2,1-3H3,(H,29,34)/t24-,25+/m1/s1
• InChIKey: YCFDYKHELNHCRR-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[3-(dimethylcarbamoyl)propanoyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[3-(dimethylcarbamoyl)propanoyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-1'-[4-(dimethylamino)-4-oxobutanoyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.594724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6968095
• LogD (pH = 7.4): 0.7017976
• Log P: 0.7018619
• 摩尔折射率: 133.1056 cm^3
• 极化性: 51.14064 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.18
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5