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

• ChemBase编号: 791688
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2cc3nn[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)nn[nH]2
• InChI: InChI=1S/C18H23N5O2/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)20-21-19-14/h3,5,10,13,16H,2,4,6-9,11H2,1H3,(H,19,20,21)/t13-,16+/m0/s1
• InChIKey: LKFVILSPGPGYMK-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1-propyloctahydro-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): 1.0030378
• LogD (pH = 7.4): 0.94259244
• Log P: 1.0038702
• 摩尔折射率: 94.5649 cm^3
• 极化性: 36.617348 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.68
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3