{[(3R,4S)-4-cyclopropyl-1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 440204
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nccnc1C)N(C)C
• Canonical SMILES: Cc1nccnc1CN1C[C@@H]([C@H](C1)NS(=O)(=O)N(C)C)C1CC1
• InChI: InChI=1S/C15H25N5O2S/c1-11-14(17-7-6-16-11)9-20-8-13(12-4-5-12)15(10-20)18-23(21,22)19(2)3/h6-7,12-13,15,18H,4-5,8-10H2,1-3H3/t13-,15+/m1/s1
• InChIKey: ZLABAILTAPJQEC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-4-cyclopropyl-1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-4-cyclopropyl-1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3R*,4S*)-4-cyclopropyl-1-[(3-methyl-2-pyrazinyl)methyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.698182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2318285
• LogD (pH = 7.4): -1.1679393
• Log P: -1.1042736
• 摩尔折射率: 88.2493 cm^3
• 极化性: 35.64379 Å^3
• 极化表面积: 78.43 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: -0.66
• LOG S: -1.41
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4