(2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(3-hydroxyphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 852912
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1cc(O)ccc1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C20H25N3O4/c1-2-21-20(26)18-10-16(12-23(18)11-15-6-7-27-13-15)22-19(25)9-14-4-3-5-17(24)8-14/h3-8,13,16,18,24H,2,9-12H2,1H3,(H,21,26)(H,22,25)/t16-,18+/m1/s1
• InChIKey: VZTFQXIZNFHMCB-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(3-hydroxyphenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(furan-3-ylmethyl)-4-[2-(3-hydroxyphenyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(3-furylmethyl)-4-{[(3-hydroxyphenyl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.438417
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13293917
• LogD (pH = 7.4): 0.98006743
• Log P: 1.0192083
• 摩尔折射率: 101.0745 cm^3
• 极化性: 39.036655 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.54
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 7