(2S,4S)-4-amino-N-methyl-1-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 863669
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1sc(cc1)c1ncccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(s1)c1ccccn1)N
• InChI: InChI=1S/C15H18N4O3S2/c1-17-15(20)12-8-10(16)9-19(12)24(21,22)14-6-5-13(23-14)11-4-2-3-7-18-11/h2-7,10,12H,8-9,16H2,1H3,(H,17,20)/t10-,12-/m0/s1
• InChIKey: RRJIPOQPFVIHGV-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[5-(pyridin-2-yl)thiophen-2-yl]sulfonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[5-(pyridin-2-yl)thiophen-2-ylsulfonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[(5-pyridin-2-yl-2-thienyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.519794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8924716
• LogD (pH = 7.4): -1.6678935
• Log P: 0.043067094
• 摩尔折射率: 89.7316 cm^3
• 极化性: 37.4359 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.95
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3