(2S,4R)-4-amino-N-methyl-1-(2-phenoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 733348
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2c(Oc3ccccc3)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1Oc1ccccc1)N
• InChI: InChI=1S/C19H21N3O3/c1-21-18(23)16-11-13(20)12-22(16)19(24)15-9-5-6-10-17(15)25-14-7-3-2-4-8-14/h2-10,13,16H,11-12,20H2,1H3,(H,21,23)/t13-,16+/m1/s1
• InChIKey: HUDGIJKCOZDVSQ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(2-phenoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(2-phenoxybenzoyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-(2-phenoxybenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9102243
• LogD (pH = 7.4): -0.7081612
• Log P: 1.0294166
• 摩尔折射率: 94.2358 cm^3
• 极化性: 36.54599 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.04
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4