(2S,4S)-1-(2,4-dimethylbenzoyl)-N-ethyl-4-(pent-4-enamido)pyrrolidine-2-carboxamide

• ChemBase编号: 329626
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2c(cc(cc2)C)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ccc(cc1C)C)C(=O)NCC
• InChI: InChI=1S/C21H29N3O3/c1-5-7-8-19(25)23-16-12-18(20(26)22-6-2)24(13-16)21(27)17-10-9-14(3)11-15(17)4/h5,9-11,16,18H,1,6-8,12-13H2,2-4H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: MDNSJGMCMNYLOW-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,4-dimethylbenzoyl)-N-ethyl-4-(pent-4-enamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,4-dimethylbenzoyl)-N-ethyl-4-(pent-4-enamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,4-dimethylbenzoyl)-N-ethyl-4-(pent-4-enoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.222099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0173116
• LogD (pH = 7.4): 2.0173118
• Log P: 2.0173118
• 摩尔折射率: 106.1428 cm^3
• 极化性: 40.241245 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.42
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7