methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(2-hydroxyethyl)(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 508962
• 分子式: C21H31FN2O4
• 平均质量: 394.4802432
• 单一同位素质量: 394.2267857
• SMILES: [C@@H]1(C(=O)N(C(C)C)CCO)[C@@H](N([C@@](C1)(C(=O)OC)CC)C)c1ccc(cc1)F
• Canonical SMILES: OCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)F)C)(CC)C(=O)OC)C(C)C
• InChI: InChI=1S/C21H31FN2O4/c1-6-21(20(27)28-5)13-17(19(26)24(11-12-25)14(2)3)18(23(21)4)15-7-9-16(22)10-8-15/h7-10,14,17-18,25H,6,11-13H2,1-5H3/t17-,18-,21-/m0/s1
• InChIKey: QRJRDVFGIGHNQK-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(2-hydroxyethyl)(propan-2-yl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(2-hydroxyethyl)(isopropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-{[(2-hydroxyethyl)(isopropyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.573687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94663614
• LogD (pH = 7.4): 2.282218
• Log P: 2.4163735
• 摩尔折射率: 105.0258 cm^3
• 极化性: 41.032898 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.81
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5