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

• ChemBase编号: 763405
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nccnc1C)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1nccnc1C)C
• InChI: InChI=1S/C14H24N4O2S/c1-10(2)12-7-18(9-14(12)17-21(4,19)20)8-13-11(3)15-5-6-16-13/h5-6,10,12,14,17H,7-9H2,1-4H3/t12-,14+/m1/s1
• InChIKey: NNCBPFIHXVWIMO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-methylpyrazin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(3-methyl-2-pyrazinyl)methyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9078099
• LogD (pH = 7.4): -0.72129047
• Log P: -0.6318454
• 摩尔折射率: 81.4834 cm^3
• 极化性: 32.99905 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.07
• LOG S: -1.84
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4