(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 750260
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NC1CC1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O3/c1-3-18(17(23)24)10-14(16(22)20-13-8-9-13)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15H,3,8-10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,18-/m0/s1
• InChIKey: LJMFEQWFOXFIKB-MPGHIAIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-[(cyclopropylamino)carbonyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5819663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30112222
• LogD (pH = 7.4): -0.3030003
• Log P: -0.30114555
• 摩尔折射率: 87.1115 cm^3
• 极化性: 33.917618 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -5.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5