2,6-dimethyl-8-{[(1-phenylpyrrolidin-3-yl)methyl]amino}octan-2-ol

• ChemBase编号: 676637
• 分子式: C21H36N2O
• 平均质量: 332.52334
• 单一同位素质量: 332.28276378
• SMILES: N1(CC(CC1)CNCCC(CCCC(O)(C)C)C)c1ccccc1
• Canonical SMILES: CC(CCNCC1CCN(C1)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C21H36N2O/c1-18(8-7-13-21(2,3)24)11-14-22-16-19-12-15-23(17-19)20-9-5-4-6-10-20/h4-6,9-10,18-19,22,24H,7-8,11-17H2,1-3H3
• InChIKey: HVSLWNDFMZVPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-8-{[(1-phenylpyrrolidin-3-yl)methyl]amino}octan-2-ol
• IUPAC传统名: 2,6-dimethyl-8-{[(1-phenylpyrrolidin-3-yl)methyl]amino}octan-2-ol
• 别名: 2,6-dimethyl-8-{[(1-phenyl-3-pyrrolidinyl)methyl]amino}-2-octanol

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7366603
• LogD (pH = 7.4): 1.0522984
• Log P: 3.9877338
• 摩尔折射率: 103.9721 cm^3
• 极化性: 40.548706 Å^3
• 极化表面积: 35.5 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: 2
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.04
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 10