N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 364471
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)Cc1c(=O)[nH]c(nc1)C)C(C)C)C
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-9(2)12-7-19(24(4,22)23)8-13(12)18-14(20)5-11-6-16-10(3)17-15(11)21/h6,9,12-13H,5,7-8H2,1-4H3,(H,18,20)(H,16,17,21)/t12-,13+/m1/s1
• InChIKey: AKWLNXZQYNSVNJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.235162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6728717
• LogD (pH = 7.4): -1.678361
• Log P: -1.6727823
• 摩尔折射率: 88.716 cm^3
• 极化性: 35.220497 Å^3
• 极化表面积: 107.94 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: 2
• Log P: -0.39
• LOG S: -2.78
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 4