N-[(3R,4S)-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 779201
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-4-5-11-8-19(9-13(11)18-24(3,22)23)14(20)6-12-7-16-10(2)17-15(12)21/h7,11,13,18H,4-6,8-9H2,1-3H3,(H,16,17,21)/t11-,13-/m0/s1
• InChIKey: SRAUIRCDXQSSHB-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.213935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5153208
• LogD (pH = 7.4): -1.521093
• Log P: -1.5152327
• 摩尔折射率: 88.7684 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.94
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 5