(2S,4R)-N,N-diethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 437383
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CO)C/C=C/c1ccc(F)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccc(cc1)F)NC(=O)CO)CC
• InChI: InChI=1S/C20H28FN3O3/c1-3-23(4-2)20(27)18-12-17(22-19(26)14-25)13-24(18)11-5-6-15-7-9-16(21)10-8-15/h5-10,17-18,25H,3-4,11-14H2,1-2H3,(H,22,26)/b6-5+/t17-,18+/m1/s1
• InChIKey: VIBKEGOMTDDJNX-VGRIIWOTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.558766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19481392
• LogD (pH = 7.4): 0.81019324
• Log P: 0.8640418
• 摩尔折射率: 103.7408 cm^3
• 极化性: 39.45669 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.86
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8