(2S,4R)-N-ethyl-4-[2-(2-methylphenyl)acetamido]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 707110
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1c(C)cccc1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O3/c1-4-6-11-20(26)24-14-17(13-18(24)21(27)22-5-2)23-19(25)12-16-10-8-7-9-15(16)3/h4,7-10,17-18H,1,5-6,11-14H2,2-3H3,(H,22,27)(H,23,25)/t17-,18+/m1/s1
• InChIKey: NFWSKDYDABMNHD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[2-(2-methylphenyl)acetamido]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[2-(2-methylphenyl)acetamido]-1-(pent-4-enoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[(2-methylphenyl)acetyl]amino}-1-pent-4-enoyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.214508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4840558
• LogD (pH = 7.4): 1.4840559
• Log P: 1.4840559
• 摩尔折射率: 105.153 cm^3
• 极化性: 40.531185 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.09
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8