(2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 538857
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1sc(cc1)C1CCCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C1CCCCC1)N
• InChI: InChI=1S/C17H27N3OS/c1-19-17(21)15-9-13(18)10-20(15)11-14-7-8-16(22-14)12-5-3-2-4-6-12/h7-8,12-13,15H,2-6,9-11,18H2,1H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: HXMWSSGONWQGFB-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(5-cyclohexylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(5-cyclohexyl-2-thienyl)methyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.559477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85779846
• LogD (pH = 7.4): 0.38729924
• Log P: 2.3328438
• 摩尔折射率: 90.6085 cm^3
• 极化性: 35.64018 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.18
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4