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

• ChemBase编号: 408559
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C14H20N4O2/c1-10-15-5-7-17(10)6-4-14(20)18-11-2-3-12(18)9-16-13(19)8-11/h5,7,11-12H,2-4,6,8-9H2,1H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: ZRDPKECXZBJIBH-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9700117
• LogD (pH = 7.4): -1.201256
• Log P: -0.9575417
• 摩尔折射率: 73.1651 cm^3
• 极化性: 28.322943 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.42
• LOG S: -2.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3