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

• ChemBase编号: 476581
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(cc2)CCC)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccc(cc1)CCC
• InChI: InChI=1S/C22H33N3O2/c1-5-7-17-8-10-18(11-9-17)21(26)24-19-14-20(22(27)23-6-2)25(15-19)13-12-16(3)4/h8-12,19-20H,5-7,13-15H2,1-4H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1
• InChIKey: LOQLWTYWYUBKSO-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0911665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9685029
• LogD (pH = 7.4): 3.1536272
• Log P: 3.2416945
• 摩尔折射率: 111.2776 cm^3
• 极化性: 42.47247 Å^3
• 极化表面积: 61.44 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: 3.38
• LOG S: -4.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8