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

• ChemBase编号: 417708
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1nc2c(n1C)ccc(C(=O)N1[C@H]3CC(=O)NC[C@@H]1CC3)c2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H17N5O2/c1-19-13-5-2-9(6-12(13)17-18-19)15(22)20-10-3-4-11(20)8-16-14(21)7-10/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,16,21)/t10-,11+/m1/s1
• InChIKey: OKGAZUSQVLSRHJ-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20848587
• LogD (pH = 7.4): 0.20848669
• Log P: 0.20848683
• 摩尔折射率: 90.5612 cm^3
• 极化性: 31.026144 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.51
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 1