2-[(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 524921
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COc2cc(F)ccc2)C1)C(C)C)CC(=O)O
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O)COc1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O4/c1-11(2)14-7-20(9-17(22)23)8-15(14)19-16(21)10-24-13-5-3-4-12(18)6-13/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: WPCJVEXSDPNODL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-[2-(3-fluorophenoxy)acetamido]-4-isopropylpyrrolidin-1-yl]acetic acid
• 别名: ((3R*,4S*)-3-{[(3-fluorophenoxy)acetyl]amino}-4-isopropyl-1-pyrrolidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4708163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2206916
• LogD (pH = 7.4): -1.2252604
• Log P: -1.2207241
• 摩尔折射率: 85.7774 cm^3
• 极化性: 33.522488 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.51
• LOG S: -5.88
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7