2-[cyclopentyl(methyl)amino]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 712585
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CN(C2CCCC2)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C20H30N2O2/c1-21(19-7-2-3-8-19)14-20(24)22-10-9-17(13-22)11-16-5-4-6-18(12-16)15-23/h4-6,12,17,19,23H,2-3,7-11,13-15H2,1H3
• InChIKey: FVADNKQNAMFIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: (3-{[1-(N-cyclopentyl-N-methylglycyl)-3-pyrrolidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60455453
• LogD (pH = 7.4): 1.1516852
• Log P: 2.2450573
• 摩尔折射率: 97.626 cm^3
• 极化性: 38.00303 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6