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

• ChemBase编号: 764040
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)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)O)N
• InChI: InChI=1S/C20H23N3O3/c1-2-22-19(25)18-11-16(21)12-23(18)20(26)15-5-3-4-14(10-15)13-6-8-17(24)9-7-13/h3-10,16,18,24H,2,11-12,21H2,1H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: IATWZQAVCGLJHL-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.939105
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7082702
• LogD (pH = 7.4): -0.5007533
• Log P: 0.80893767
• 摩尔折射率: 99.8607 cm^3
• 极化性: 39.603054 Å^3
• 极化表面积: 95.66 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: 3
• Log P: -0.23
• LOG S: -2.31
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4