(2S,4S)-4-amino-N-ethyl-1-(3-phenoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 759952
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)Oc1ccccc1)N
• InChI: InChI=1S/C20H23N3O3/c1-2-22-19(24)18-12-15(21)13-23(18)20(25)14-7-6-10-17(11-14)26-16-8-4-3-5-9-16/h3-11,15,18H,2,12-13,21H2,1H3,(H,22,24)/t15-,18-/m0/s1
• InChIKey: CEIRBKGWUHCTMY-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(3-phenoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(3-phenoxybenzoyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-(3-phenoxybenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.846503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5534164
• LogD (pH = 7.4): -0.35135344
• Log P: 1.3862245
• 摩尔折射率: 98.9844 cm^3
• 极化性: 38.38406 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.44
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5