(2S,4R)-4-amino-N-ethyl-1-[3-(4-methylphenyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 858165
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)C)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)c1ccc(cc1)C)N
• InChI: InChI=1S/C21H25N3O2/c1-3-23-20(25)19-12-18(22)13-24(19)21(26)17-6-4-5-16(11-17)15-9-7-14(2)8-10-15/h4-11,18-19H,3,12-13,22H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: UCCKOAPFGDBNHB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(4-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-(4-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(4'-methylbiphenyl-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.461324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.89305687
• LogD (pH = 7.4): 0.30900598
• Log P: 2.0465841
• 摩尔折射率: 102.921 cm^3
• 极化性: 40.784035 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4