(3S,4S)-1-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 837284
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C[C@H]([C@@H](C1)C(C)C)C(=O)O)C(=O)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-12(2)15-9-21(10-16(15)18(23)24)17(22)11-20(3)8-13-4-6-14(19)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: PLPFKDBZDGJYOU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[N-(4-fluorobenzyl)-N-methylglycyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.130953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48748428
• LogD (pH = 7.4): -0.88076365
• Log P: -0.4984291
• 摩尔折射率: 89.7654 cm^3
• 极化性: 34.63444 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6