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

• ChemBase编号: 697746
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2cc3nc[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)nc[nH]2
• InChI: InChI=1S/C19H24N4O2/c1-2-8-23-17-7-9-22(11-14(17)4-6-18(23)24)19(25)13-3-5-15-16(10-13)21-12-20-15/h3,5,10,12,14,17H,2,4,6-9,11H2,1H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: ZLTYRIUZNVOJKF-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8671275
• LogD (pH = 7.4): 0.96069807
• Log P: 0.9620921
• 摩尔折射率: 95.4753 cm^3
• 极化性: 37.484806 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3