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

• ChemBase编号: 545037
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CCc1sccc1)CC=C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)CCc1cccs1)C
• InChI: InChI=1S/C20H31N3O2S/c1-14(2)9-10-23-13-16(12-18(23)20(25)21-15(3)4)22-19(24)8-7-17-6-5-11-26-17/h5-6,9,11,15-16,18H,7-8,10,12-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,18+/m1/s1
• InChIKey: VUWZWGBTOFKXGM-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.369021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1703504
• LogD (pH = 7.4): 2.4716399
• Log P: 2.593326
• 摩尔折射率: 107.1495 cm^3
• 极化性: 41.418087 Å^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.94