N-[(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 640091
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Cc1cnc(c(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C)C
• InChI: InChI=1S/C14H24N4O2S/c1-9(2)12-7-18(8-13(12)17-21(5,19)20)14-11(4)15-6-10(3)16-14/h6,9,12-13,17H,7-8H2,1-5H3/t12-,13+/m0/s1
• InChIKey: RHHXZFZRQWRRON-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(3,6-dimethyl-2-pyrazinyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.366845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17858054
• LogD (pH = 7.4): 0.17873524
• Log P: 0.17915748
• 摩尔折射率: 82.7965 cm^3
• 极化性: 32.551216 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3