(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(9-methyl-9H-carbazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 421757
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1C[C@@H]3[C@@H](N(C(=O)CC3)CCc3ccc(cc3)OC)CC1)cc2)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C31H33N3O3/c1-32-28-6-4-3-5-25(28)26-19-22(9-13-29(26)32)31(36)33-17-16-27-23(20-33)10-14-30(35)34(27)18-15-21-7-11-24(37-2)12-8-21/h3-9,11-13,19,23,27H,10,14-18,20H2,1-2H3/t23-,27+/m1/s1
• InChIKey: YZJMFPHUFIJCKR-KCWPFWIISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(9-methyl-9H-carbazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(9-methylcarbazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-[(9-methyl-9H-carbazol-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.993282
• LogD (pH = 7.4): 3.9932826
• Log P: 3.9932826
• 摩尔折射率: 145.4339 cm^3
• 极化性: 57.947243 Å^3
• 极化表面积: 54.78 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: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -6.3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4