(2S,4S)-N-ethyl-4-(2-methoxy-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 529554
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(cc(cc2)C)OC)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C21H31N3O3/c1-6-22-21(26)18-12-16(13-24(18)10-9-14(2)3)23-20(25)17-8-7-15(4)11-19(17)27-5/h7-9,11,16,18H,6,10,12-13H2,1-5H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: DJEMECIILPRVJL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-methoxy-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-methoxy-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(2-methoxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.413441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0054748
• LogD (pH = 7.4): 2.1219175
• Log P: 2.1948857
• 摩尔折射率: 108.5388 cm^3
• 极化性: 41.307983 Å^3
• 极化表面积: 70.67 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: 2.13
• LOG S: -3.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7