(2S,4R)-4-amino-N-ethyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 723561
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)c1cccc(c1)OC)N
• InChI: InChI=1S/C19H23N3O4/c1-3-21-18(23)15-10-13(20)11-22(15)19(24)17-8-7-16(26-17)12-5-4-6-14(9-12)25-2/h4-9,13,15H,3,10-11,20H2,1-2H3,(H,21,23)/t13-,15+/m1/s1
• InChIKey: DHYZTTNOJAHZDK-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[5-(3-methoxyphenyl)-2-furoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9743395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5838945
• LogD (pH = 7.4): -1.3818038
• Log P: 0.35573918
• 摩尔折射率: 96.6114 cm^3
• 极化性: 38.402847 Å^3
• 极化表面积: 97.8 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.17
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5