(1S,5R)-3-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 634160
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(n(c(nc1)C)C)CN1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cnc(n1C)C
• InChI: InChI=1S/C14H22N4O/c1-10-15-6-13(17(10)2)9-18-7-11-4-3-5-12(8-18)16-14(11)19/h6,11-12H,3-5,7-9H2,1-2H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: RJKKRFZQBXBENW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(2,3-dimethylimidazol-4-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.363911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.763846
• LogD (pH = 7.4): -0.8702488
• Log P: 0.041476827
• 摩尔折射率: 74.0194 cm^3
• 极化性: 28.520237 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2