(2R,4R)-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 627881
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)([C@@H]1NC[C@@H](C1)O)N(Cc1ncccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)[C@@H]1NC[C@@H](C1)O)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-26-18-7-5-15(6-8-18)9-11-23(14-16-4-2-3-10-21-16)20(25)19-12-17(24)13-22-19/h2-8,10,17,19,22,24H,9,11-14H2,1H3/t17-,19-/m1/s1
• InChIKey: UEWAVTWLXYRTRP-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)-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): -2.274288
• LogD (pH = 7.4): -0.89499307
• Log P: 0.8393061
• 摩尔折射率: 98.7621 cm^3
• 极化性: 38.89571 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -1.96
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7