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

• ChemBase编号: 368716
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: N1(c2nc(ncc2)C)C[C@@H]([C@H](C1)NC(=O)CNS(=O)(=O)C)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ccnc(n1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)20-8-12(11-3-4-11)13(9-20)19-15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: PRTXYNHYEFFQDS-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.149379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.096546
• LogD (pH = 7.4): -0.27624115
• Log P: -0.2420331
• 摩尔折射率: 90.2173 cm^3
• 极化性: 35.01335 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: -0.21
• LOG S: -2.91
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5