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

• ChemBase编号: 861262
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C1CCCC1)N
• InChI: InChI=1S/C16H25N3OS/c1-18-16(20)14-8-12(17)9-19(14)10-13-6-7-15(21-13)11-4-2-3-5-11/h6-7,11-12,14H,2-5,8-10,17H2,1H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: ABGQDHZEFFKJIO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(5-cyclopentylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(5-cyclopentylthiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(5-cyclopentyl-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): -1.3023671
• LogD (pH = 7.4): -0.057269417
• Log P: 1.888275
• 摩尔折射率: 86.0075 cm^3
• 极化性: 33.799675 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: 1.35
• LOG S: -2.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4