(2S,4R)-N-ethyl-4-(3-fluoro-4-methylbenzamido)-1-(furan-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 791104
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(c(cc2)C)F)C1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C20H24FN3O3/c1-3-22-20(26)18-9-16(11-24(18)10-14-6-7-27-12-14)23-19(25)15-5-4-13(2)17(21)8-15/h4-8,12,16,18H,3,9-11H2,1-2H3,(H,22,26)(H,23,25)/t16-,18+/m1/s1
• InChIKey: HAWSDTYSWFSZHG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(3-fluoro-4-methylbenzamido)-1-(furan-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(3-fluoro-4-methylbenzamido)-1-(furan-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(3-fluoro-4-methylbenzoyl)amino]-1-(3-furylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.141554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2587175
• LogD (pH = 7.4): 1.9747899
• Log P: 1.9987315
• 摩尔折射率: 100.2998 cm^3
• 极化性: 37.828762 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6