N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 738899
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)C(C)C)c(=O)[nH]cnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnc[nH]c1=O)CCS(=O)(=O)C)C
• InChI: InChI=1S/C15H24N4O4S/c1-10(2)12-7-19(4-5-24(3,22)23)8-13(12)18-15(21)11-6-16-9-17-14(11)20/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,18,21)(H,16,17,20)/t12-,13+/m1/s1
• InChIKey: ZSUAFIJCQCQZOI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.157269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1838021
• LogD (pH = 7.4): -1.842092
• Log P: -1.6963559
• 摩尔折射率: 89.8715 cm^3
• 极化性: 35.59174 Å^3
• 极化表面积: 107.94 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: 6
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.52
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 6