(2S,4R)-4-amino-N-ethyl-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 488034
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)c2cc(c3nc(on3)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)c1noc(n1)C)N
• InChI: InChI=1S/C17H21N5O3/c1-3-19-16(23)14-8-13(18)9-22(14)17(24)12-6-4-5-11(7-12)15-20-10(2)25-21-15/h4-7,13-14H,3,8-9,18H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: QZCPJZPWLZNHPK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.814902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8187594
• LogD (pH = 7.4): -1.4855355
• Log P: 0.259426
• 摩尔折射率: 103.2115 cm^3
• 极化性: 35.243046 Å^3
• 极化表面积: 114.35 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: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.26
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4