N-[(3R,4S)-4-cyclopropyl-1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase编号: 727782
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nccnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1nccnc1C
• InChI: InChI=1S/C16H26N4O2S/c1-3-8-23(21,22)19-16-11-20(9-14(16)13-4-5-13)10-15-12(2)17-6-7-18-15/h6-7,13-14,16,19H,3-5,8-11H2,1-2H3/t14-,16+/m1/s1
• InChIKey: LJPCHAAIBNVADX-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.388083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2402333
• LogD (pH = 7.4): -0.13565214
• Log P: -0.064051755
• 摩尔折射率: 89.0776 cm^3
• 极化性: 35.95069 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6