(2R)-2-(hydroxymethyl)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 740331
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1ccccc1CCC(=O)NC
• InChI: InChI=1S/C16H23N3O3/c1-17-15(21)9-8-12-5-2-3-7-14(12)18-16(22)19-10-4-6-13(19)11-20/h2-3,5,7,13,20H,4,6,8-11H2,1H3,(H,17,21)(H,18,22)/t13-/m1/s1
• InChIKey: VHMALDMKYSMQJV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(hydroxymethyl)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-2-(hydroxymethyl)-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}pyrrolidine-1-carboxamide
• 别名: (2R)-2-(hydroxymethyl)-N-{2-[3-(methylamino)-3-oxopropyl]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.095412
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.59927565
• LogD (pH = 7.4): 0.5992749
• Log P: 0.5992757
• 摩尔折射率: 85.5221 cm^3
• 极化性: 32.192818 Å^3
• 极化表面积: 81.67 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: 3
• Log P: -0.84
• LOG S: -2.02
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5