(2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 395107
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCCN(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCCN(C)C)C(=O)O
• InChI: InChI=1S/C19H28FN3O3/c1-5-19(18(25)26)12-15(17(24)21-10-11-22(2)3)16(23(19)4)13-6-8-14(20)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,24)(H,25,26)/t15-,16-,19-/m0/s1
• InChIKey: BGTDMYHWDQMEAY-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4795526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6175957
• LogD (pH = 7.4): -1.86494
• Log P: -0.9057095
• 摩尔折射率: 97.9194 cm^3
• 极化性: 37.996918 Å^3
• 极化表面积: 72.88 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: 1.5
• LOG S: -5.21
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7