(4aS,8aR)-6-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 728377
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H24N4O3/c1-2-8-23-16-7-9-22(11-13(16)4-6-17(23)24)18(25)12-3-5-14-15(10-12)21-19(26)20-14/h3,5,10,13,16H,2,4,6-9,11H2,1H3,(H2,20,21,26)/t13-,16+/m0/s1
• InChIKey: IBUAQAVVXNWEIM-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-oxo-1,3-dihydro-1,3-benzodiazole-5-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.511112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8479968
• LogD (pH = 7.4): 0.8479942
• Log P: 0.8479974
• 摩尔折射率: 100.5016 cm^3
• 极化性: 36.64267 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.39
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3