(2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 661433
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C(=O)([C@@H]1NC[C@@H](C1)O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)[C@@H]2NC[C@@H](C2)O)C)ccc1OC
• InChI: InChI=1S/C16H24N2O4/c1-18(16(20)13-9-12(19)10-17-13)7-6-11-4-5-14(21-2)15(8-11)22-3/h4-5,8,12-13,17,19H,6-7,9-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: OLEIQTUXRLUYBK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-N-methyl-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0028293
• LogD (pH = 7.4): -1.6416371
• Log P: 0.09336229
• 摩尔折射率: 83.2918 cm^3
• 极化性: 32.738297 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.44
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6