(1S,6R)-3-methyl-9-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 505309
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C17H20N6O2/c1-21-10-14-8-7-13(9-15(21)24)23(14)17(25)12-5-3-11(4-6-12)16-18-20-22(2)19-16/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: KRCCIPQWOAFNBZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1542387
• LogD (pH = 7.4): 1.1542388
• Log P: 1.1542388
• 摩尔折射率: 114.82 cm^3
• 极化性: 34.776012 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.79
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2