(1S,6R)-N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 654785
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Nc1cc2nc(n(c2cc1)CC)CC
• Canonical SMILES: CCc1nc2c(n1CC)ccc(c2)NC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H25N5O2/c1-3-17-22-15-9-12(5-8-16(15)23(17)4-2)21-19(26)24-13-6-7-14(24)11-20-18(25)10-13/h5,8-9,13-14H,3-4,6-7,10-11H2,1-2H3,(H,20,25)(H,21,26)/t13-,14+/m1/s1
• InChIKey: UPIONZJQPYSNDD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-(1,2-diethyl-1,3-benzodiazol-5-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-(1,2-diethyl-1H-benzimidazol-5-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.807984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.938469
• LogD (pH = 7.4): 1.4848251
• Log P: 1.5006417
• 摩尔折射率: 99.4298 cm^3
• 极化性: 38.66439 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.13
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3