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

• ChemBase编号: 378981
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-2-3-9-24-17-8-10-23(12-14(17)5-7-18(24)25)19(26)13-4-6-15-16(11-13)21-22-20-15/h4,6,11,14,17H,2-3,5,7-10,12H2,1H3,(H,20,21,22)/t14-,17+/m0/s1
• InChIKey: AUTCNEYBJCBQPC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-1-butyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-1-butyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1-butyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.20708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4476064
• LogD (pH = 7.4): 1.3871611
• Log P: 1.4484389
• 摩尔折射率: 99.1659 cm^3
• 极化性: 38.456566 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4