2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 828962
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(CC(=O)N2CCC(c3n(ccn3)C)CC2)[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H26N4O/c1-19-9-6-18-17(19)14-4-7-20(8-5-14)16(22)12-21-11-13-2-3-15(21)10-13/h6,9,13-15H,2-5,7-8,10-12H2,1H3/t13-,15+/m1/s1
• InChIKey: CRYVLBMZAVPGND-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: (1S*,4R*)-2-{2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-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): -2.8238244
• LogD (pH = 7.4): -0.3900527
• Log P: 0.6081084
• 摩尔折射率: 86.3289 cm^3
• 极化性: 33.39193 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.97
• LOG S: -2.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3