[4-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 454211
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)C2(COC)CCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H27NO3/c1-23-14-19(8-2-9-19)18(22)20-10-7-17(12-20)11-15-3-5-16(13-21)6-4-15/h3-6,17,21H,2,7-14H2,1H3
• InChIKey: SQATWDKEQGRMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {4-[(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.141591
• LogD (pH = 7.4): 2.1415915
• Log P: 2.1415915
• 摩尔折射率: 90.8109 cm^3
• 极化性: 35.322758 Å^3
• 极化表面积: 49.77 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: 1.59
• LOG S: -2.87
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6