3-cyclopropanecarbonyl-9-[4-(pyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane

• ChemBase编号: 425586
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: C(=O)(N1CCC2(CC1)CCC(N1CCN(c3ncccc3)CC1)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(CC2)N1CCN(CC1)c1ccccn1)C1CC1
• InChI: InChI=1S/C23H34N4O/c28-22(19-4-5-19)27-13-10-23(11-14-27)8-6-20(7-9-23)25-15-17-26(18-16-25)21-3-1-2-12-24-21/h1-3,12,19-20H,4-11,13-18H2
• InChIKey: CWLOGIAYWUGYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropanecarbonyl-9-[4-(pyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane
• IUPAC传统名: 3-cyclopropanecarbonyl-9-[4-(pyridin-2-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane
• 别名: 3-(cyclopropylcarbonyl)-9-(4-pyridin-2-ylpiperazin-1-yl)-3-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20966923
• LogD (pH = 7.4): 1.6731492
• Log P: 2.9413254
• 摩尔折射率: 112.9265 cm^3
• 极化性: 43.538975 Å^3
• 极化表面积: 39.68 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: 2.73
• LOG S: -4.32
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3