methyl (2S,4S)-1-methyl-4-{[(3-phenoxyphenyl)carbamoyl]amino}pyrrolidine-2-carboxylate

• ChemBase编号: 616792
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)Nc2cc(Oc3ccccc3)ccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Nc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-23-13-15(12-18(23)19(24)26-2)22-20(25)21-14-7-6-10-17(11-14)27-16-8-4-3-5-9-16/h3-11,15,18H,12-13H2,1-2H3,(H2,21,22,25)/t15-,18-/m0/s1
• InChIKey: XHQZRNRQTQFXKW-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-{[(3-phenoxyphenyl)carbamoyl]amino}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-{[(3-phenoxyphenyl)carbamoyl]amino}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-({[(3-phenoxyphenyl)amino]carbonyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.103778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8411278
• LogD (pH = 7.4): 2.389761
• Log P: 2.404054
• 摩尔折射率: 101.9199 cm^3
• 极化性: 39.290577 Å^3
• 极化表面积: 79.9 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: 3.52
• LOG S: -4.9
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6