(3S,4S)-4-cyclopropyl-1-{[(2-phenylethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 816776
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CC(=O)NCCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NCCc1ccccc1
• InChI: InChI=1S/C18H24N2O3/c21-17(19-9-8-13-4-2-1-3-5-13)12-20-10-15(14-6-7-14)16(11-20)18(22)23/h1-5,14-16H,6-12H2,(H,19,21)(H,22,23)/t15-,16+/m0/s1
• InChIKey: LESGKDYHEXNZSJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[(2-phenylethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[(2-phenylethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{2-oxo-2-[(2-phenylethyl)amino]ethyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.48538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2133774
• LogD (pH = 7.4): -1.2265857
• Log P: -1.2114749
• 摩尔折射率: 87.6051 cm^3
• 极化性: 34.21901 Å^3
• 极化表面积: 69.64 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: 2.51
• LOG S: -3.65
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7