(2S,4R)-1-cyclobutanecarbonyl-4-(4-ethenylbenzamido)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 536586
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)C2CCC2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(C=C)cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C21H27N3O3/c1-3-14-8-10-15(11-9-14)19(25)23-17-12-18(20(26)22-4-2)24(13-17)21(27)16-6-5-7-16/h3,8-11,16-18H,1,4-7,12-13H2,2H3,(H,22,26)(H,23,25)/t17-,18+/m1/s1
• InChIKey: LRSVCAPIAKYDGD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-cyclobutanecarbonyl-4-(4-ethenylbenzamido)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-cyclobutanecarbonyl-4-(4-ethenylbenzamido)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclobutylcarbonyl)-N-ethyl-4-[(4-vinylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.864779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6658505
• LogD (pH = 7.4): 1.6658509
• Log P: 1.6658509
• 摩尔折射率: 103.8739 cm^3
• 极化性: 39.739784 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 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: -3.07
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6