(2S,4S)-4-cyclopropaneamido-N-ethyl-1-[2-(3-fluorophenoxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 463495
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CC2)C1)C(=O)COc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COc1cccc(c1)F)NC(=O)C1CC1
• InChI: InChI=1S/C19H24FN3O4/c1-2-21-19(26)16-9-14(22-18(25)12-6-7-12)10-23(16)17(24)11-27-15-5-3-4-13(20)8-15/h3-5,8,12,14,16H,2,6-7,9-11H2,1H3,(H,21,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: XOYBLFVHCMXSIM-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopropaneamido-N-ethyl-1-[2-(3-fluorophenoxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopropaneamido-N-ethyl-1-[2-(3-fluorophenoxy)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopropylcarbonyl)amino]-N-ethyl-1-[(3-fluorophenoxy)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.3782015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2900111
• LogD (pH = 7.4): 0.29001117
• Log P: 0.2900112
• 摩尔折射率: 95.0946 cm^3
• 极化性: 36.88815 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.25
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7