(4aS,8aR)-6-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 363984
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1(nnnc1C)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1nnnc1C)C
• InChI: InChI=1S/C16H26N6O2/c1-11(2)8-21-14-6-7-20(9-13(14)4-5-15(21)23)16(24)10-22-12(3)17-18-19-22/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BXIFJIGPWFKULL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6362635
• LogD (pH = 7.4): -0.6362623
• Log P: -0.63626224
• 摩尔折射率: 101.7821 cm^3
• 极化性: 33.967167 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.2
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4