(2S,4R)-4-[2-(2-hydroxyphenyl)acetamido]-1-(3-methylbut-2-en-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 633122
• 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)NC(C)C)C[C@H](C1)NC(=O)Cc1c(O)cccc1)CC=C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)9-10-24-13-17(12-18(24)21(27)22-15(3)4)23-20(26)11-16-7-5-6-8-19(16)25/h5-9,15,17-18,25H,10-13H2,1-4H3,(H,22,27)(H,23,26)/t17-,18+/m1/s1
• InChIKey: VCHSHQFWALOCEN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(2-hydroxyphenyl)acetamido]-1-(3-methylbut-2-en-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(2-hydroxyphenyl)acetamido]-N-isopropyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(2-hydroxyphenyl)acetyl]amino}-N-isopropyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.287975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5166065
• LogD (pH = 7.4): 1.8069688
• Log P: 1.9323107
• 摩尔折射率: 107.4855 cm^3
• 极化性: 41.526558 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.38
• LOG S: -2.52
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7