3-({1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 660528
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C17H22N2O3/c18-15(21)14-3-1-2-12(9-14)8-13-4-7-19(10-13)16(22)17(11-20)5-6-17/h1-3,9,13,20H,4-8,10-11H2,(H2,18,21)
• InChIKey: MBSJEKBYXBVYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-[(1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.351283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6718856
• LogD (pH = 7.4): 0.6718864
• Log P: 0.6718864
• 摩尔折射率: 83.7212 cm^3
• 极化性: 31.959694 Å^3
• 极化表面积: 83.63 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: 0.1
• LOG S: -2.8
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5