3-{[cyclohexyl(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 824466
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N(CC1(CCNC1)O)(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: OC1(CNCC1)CN(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O/c21-17(9-11-18-13-17)14-20(16-7-2-1-3-8-16)12-15-6-4-5-10-19-15/h4-6,10,16,18,21H,1-3,7-9,11-14H2
• InChIKey: QHPVLAKIWBTSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclohexyl(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[cyclohexyl(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-3-ol
• 别名: 3-{[cyclohexyl(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6737826
• LogD (pH = 7.4): -1.8179663
• Log P: 1.3951777
• 摩尔折射率: 84.4087 cm^3
• 极化性: 33.74837 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -0.22
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5