(1S,2S)-2-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)cyclohexan-1-ol

• ChemBase编号: 324868
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1([C@@H]2[C@@H](O)CCCC2)CCN(C2CCC3(CC2)CCNCC3)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H37N3O/c24-19-4-2-1-3-18(19)23-15-13-22(14-16-23)17-5-7-20(8-6-17)9-11-21-12-10-20/h17-19,21,24H,1-16H2/t18-,19-/m0/s1
• InChIKey: DFMWIAKKZGSHQB-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)cyclohexan-1-ol
• 别名: (1S*,2S*)-2-[4-(3-azaspiro[5.5]undec-9-yl)piperazin-1-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5134773
• LogD (pH = 7.4): -2.5368109
• Log P: 2.0080485
• 摩尔折射率: 99.682 cm^3
• 极化性: 39.861523 Å^3
• 极化表面积: 38.74 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.08
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2