3-({cyclohexyl[(3-methylphenyl)methyl]amino}methyl)pyrrolidin-3-ol

• ChemBase编号: 419118
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N(CC1(CCNC1)O)(Cc1cc(ccc1)C)C1CCCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C1CCCCC1)CC1(O)CNCC1
• InChI: InChI=1S/C19H30N2O/c1-16-6-5-7-17(12-16)13-21(18-8-3-2-4-9-18)15-19(22)10-11-20-14-19/h5-7,12,18,20,22H,2-4,8-11,13-15H2,1H3
• InChIKey: XWCYVEWBDPRFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.017164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0977995
• LogD (pH = 7.4): -1.1200492
• Log P: 3.0447996
• 摩尔折射率: 92.129 cm^3
• 极化性: 36.434265 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.28
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5