(2S,4S)-N-ethyl-4-[3-(4-hydroxyphenyl)propanamido]-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 761486
• 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](C1)NC(=O)CCc1ccc(cc1)O)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H31N3O3/c1-4-22-21(27)19-13-17(14-24(19)12-11-15(2)3)23-20(26)10-7-16-5-8-18(25)9-6-16/h5-6,8-9,11,17,19,25H,4,7,10,12-14H2,1-3H3,(H,22,27)(H,23,26)/t17-,19-/m0/s1
• InChIKey: IIZKKMWUWJYNGZ-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[3-(4-hydroxyphenyl)propanamido]-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[3-(4-hydroxyphenyl)propanamido]-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[3-(4-hydroxyphenyl)propanoyl]amino}-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.506282
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5698923
• LogD (pH = 7.4): 1.8433828
• Log P: 1.9603044
• 摩尔折射率: 107.6677 cm^3
• 极化性: 41.527557 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.68
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8