(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 335665
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(N4C(=O)NCC4)ccc3)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C27H32N4O4/c1-35-23-8-5-19(6-9-23)11-15-31-24-12-14-29(18-21(24)7-10-25(31)32)26(33)20-3-2-4-22(17-20)30-16-13-28-27(30)34/h2-6,8-9,17,21,24H,7,10-16,18H2,1H3,(H,28,34)/t21-,24+/m1/s1
• InChIKey: WPGXUJOGNPCTFD-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxo-1-imidazolidinyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4723482
• LogD (pH = 7.4): 1.4723486
• Log P: 1.4723486
• 摩尔折射率: 132.7063 cm^3
• 极化性: 50.580425 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.98
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5