N-[(3S,4R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 575578
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=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)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H24N4O5S/c1-5-6-10-8-19(9-11(10)16-25(4,23)24)14(21)12-7-13(20)18(3)15(22)17(12)2/h7,10-11,16H,5-6,8-9H2,1-4H3/t10-,11-/m1/s1
• InChIKey: FUXQPQRLMXQVLK-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3063424
• LogD (pH = 7.4): -1.3066218
• Log P: -1.3063385
• 摩尔折射率: 91.8632 cm^3
• 极化性: 35.76545 Å^3
• 极化表面积: 107.1 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: 1
• Log P: -0.01
• LOG S: -3.22
• 极化表面积: 110.48 Å^2
• 可自由旋转的化学键: 4