3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 775511
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H34N4O/c1-2-3-10-24-14-9-22-21(24)18-6-11-23(12-7-18)20(26)8-13-25-16-17-4-5-19(25)15-17/h9,14,17-19H,2-8,10-13,15-16H2,1H3/t17-,19+/m1/s1
• InChIKey: GLKNXIPGRPNOOP-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: (1S*,4R*)-2-{3-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9335583
• LogD (pH = 7.4): -0.13155074
• Log P: 2.1690202
• 摩尔折射率: 104.9019 cm^3
• 极化性: 40.756916 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7