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

• ChemBase编号: 585482
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)Cn2c(=O)nccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C14H22N4O4S/c1-3-5-11-8-18(9-12(11)16-23(2,21)22)13(19)10-17-7-4-6-15-14(17)20/h4,6-7,11-12,16H,3,5,8-10H2,1-2H3/t11-,12-/m0/s1
• InChIKey: BXHIBWLAAOMLOM-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.535411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4707768
• LogD (pH = 7.4): -1.4710548
• Log P: -1.4707732
• 摩尔折射率: 84.8553 cm^3
• 极化性: 33.394295 Å^3
• 极化表面积: 99.15 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: 1
• Log P: -0.59
• LOG S: -2.5
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 5