(2S,4R)-4-amino-N-methyl-1-[2-methyl-5-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 753968
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1cc(n2nccc2)ccc1C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(ccc1C)n1cccn1)N
• InChI: InChI=1S/C16H21N5O3S/c1-11-4-5-13(20-7-3-6-19-20)9-15(11)25(23,24)21-10-12(17)8-14(21)16(22)18-2/h3-7,9,12,14H,8,10,17H2,1-2H3,(H,18,22)/t12-,14+/m1/s1
• InChIKey: ICPVUVUEYBUHSZ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[2-methyl-5-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[2-methyl-5-(pyrazol-1-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-{[2-methyl-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.80102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0502706
• LogD (pH = 7.4): -1.8271956
• Log P: -0.116240285
• 摩尔折射率: 94.4774 cm^3
• 极化性: 37.52602 Å^3
• 极化表面积: 110.32 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: -0.08
• LOG S: -3.09
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3