(4aR,8aS)-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 865620
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(n(nc(c1)C)C)C(=O)N1C[C@@H]2[C@@H](N(C(=O)CC2)CCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H30N4O3/c1-16-14-21(25(2)24-16)23(29)26-12-11-20-18(15-26)6-9-22(28)27(20)13-10-17-4-7-19(30-3)8-5-17/h4-5,7-8,14,18,20H,6,9-13,15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: FQVPBJPFPZCIBQ-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(2,5-dimethylpyrazole-3-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1310773
• LogD (pH = 7.4): 1.1311964
• Log P: 1.1311979
• 摩尔折射率: 126.4954 cm^3
• 极化性: 43.79118 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.46
• LOG S: -3.92
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4