(2S,4R)-4-amino-N-methyl-1-[2-(pyridin-4-yl)ethanesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 597835
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: N1(S(=O)(=O)CCc2ccncc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)CCc1ccncc1)N
• InChI: InChI=1S/C13H20N4O3S/c1-15-13(18)12-8-11(14)9-17(12)21(19,20)7-4-10-2-5-16-6-3-10/h2-3,5-6,11-12H,4,7-9,14H2,1H3,(H,15,18)/t11-,12+/m1/s1
• InChIKey: KRXFNRIPEPNCSL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[2-(pyridin-4-yl)ethanesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[2-(pyridin-4-yl)ethanesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(2-pyridin-4-ylethyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.962231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.932709
• LogD (pH = 7.4): -3.5954099
• Log P: -1.8823552
• 摩尔折射率: 78.26 cm^3
• 极化性: 31.532536 Å^3
• 极化表面积: 105.39 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: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -0.08
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4