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

• ChemBase编号: 563253
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1nc2c(n1C)ccc(C(=O)N1C[C@H]3[C@H](N(C(=O)CC3)CCC)CC1)c2
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H25N5O2/c1-3-9-24-16-8-10-23(12-14(16)5-7-18(24)25)19(26)13-4-6-17-15(11-13)20-21-22(17)2/h4,6,11,14,16H,3,5,7-10,12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: DOXIWHDSMHOYJX-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1275449
• LogD (pH = 7.4): 1.1275463
• Log P: 1.1275463
• 摩尔折射率: 109.7809 cm^3
• 极化性: 38.377197 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.87
• LOG S: -2.54
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3