(1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 741316
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1nc([nH]c1)CC1CCCC1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-21-16-7-6-14(18(21)23)10-22(12-16)11-15-9-19-17(20-15)8-13-4-2-3-5-13/h9,13-14,16H,2-8,10-12H2,1H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: NNHPILXINOBDIU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.259249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75161386
• LogD (pH = 7.4): 1.1710879
• Log P: 1.615914
• 摩尔折射率: 90.195 cm^3
• 极化性: 35.233604 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4