N-[(2R,3R)-1'-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 435089
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]2OCC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1cc(n(n1)C)C)cccc2
• InChI: InChI=1S/C27H31N5O3/c1-4-35-24-23(29-25(33)19-8-7-13-28-17-19)20-9-5-6-10-21(20)27(24)11-14-32(15-12-27)26(34)22-16-18(2)31(3)30-22/h5-10,13,16-17,23-24H,4,11-12,14-15H2,1-3H3,(H,29,33)/t23-,24+/m1/s1
• InChIKey: HSIIMRUSIYOSQI-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(1,5-dimethylpyrazole-3-carbonyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.288177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0989795
• LogD (pH = 7.4): 2.1039712
• Log P: 2.1040359
• 摩尔折射率: 144.9483 cm^3
• 极化性: 50.44108 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -6.59
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3