1-{2-[(7-hydroxy-3,7-dimethyloctyl)amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 483435
• 分子式: C17H35NO2
• 平均质量: 285.4653
• 单一同位素质量: 285.26677937
• SMILES: C1(CCNCCC(CCCC(O)(C)C)C)(O)CCCC1
• Canonical SMILES: CC(CCNCCC1(O)CCCC1)CCCC(O)(C)C
• InChI: InChI=1S/C17H35NO2/c1-15(7-6-9-16(2,3)19)8-13-18-14-12-17(20)10-4-5-11-17/h15,18-20H,4-14H2,1-3H3
• InChIKey: KAXMMCRETQUDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(7-hydroxy-3,7-dimethyloctyl)amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-{2-[(7-hydroxy-3,7-dimethyloctyl)amino]ethyl}cyclopentan-1-ol
• 别名: 1-{2-[(7-hydroxy-3,7-dimethyloctyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.742195
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5700148
• LogD (pH = 7.4): -0.0871321
• Log P: 2.660547
• 摩尔折射率: 85.3648 cm^3
• 极化性: 34.0827 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.07
• LOG S: -2.89
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 10