(2S,4S)-4-amino-N-methyl-1-[(3-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 477026
• 分子式: C11H17N3O3S2
• 平均质量: 303.40098
• 单一同位素质量: 303.07113342
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1c(ccs1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1sccc1C)N
• InChI: InChI=1S/C11H17N3O3S2/c1-7-3-4-18-11(7)19(16,17)14-6-8(12)5-9(14)10(15)13-2/h3-4,8-9H,5-6,12H2,1-2H3,(H,13,15)/t8-,9-/m0/s1
• InChIKey: MIXUMVPQDHSFDH-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[(3-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-(3-methylthiophen-2-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[(3-methyl-2-thienyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.63174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.189591
• LogD (pH = 7.4): -1.9665618
• Log P: -0.25562087
• 摩尔折射率: 72.3814 cm^3
• 极化性: 29.210665 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.4
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2