N-[(3R,4S)-4-cyclopropyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase编号: 481922
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)c1nccnc1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1)CNS(=O)(=O)C
• InChI: InChI=1S/C14H21N5O3S/c1-23(21,22)17-7-14(20)18-12-9-19(8-11(12)10-2-3-10)13-6-15-4-5-16-13/h4-6,10-12,17H,2-3,7-9H2,1H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: LWUYKYSXJVYWFA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrazinyl)-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.149313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6527097
• LogD (pH = 7.4): -1.653278
• Log P: -1.652592
• 摩尔折射率: 84.6148 cm^3
• 极化性: 33.259743 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.78
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5