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

• ChemBase编号: 704925
• 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]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C15H24N4O5S/c1-9(2)10-7-19(8-11(10)16-25(5,23)24)14(21)12-6-13(20)18(4)15(22)17(12)3/h6,9-11,16H,7-8H2,1-5H3/t10-,11+/m0/s1
• InChIKey: MNHRZTYSSNQCRB-WDEREUQCSA-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-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-4-isopropylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4638933
• LogD (pH = 7.4): -1.4642731
• Log P: -1.463888
• 摩尔折射率: 91.8108 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.06
• 极化表面积: 110.48 Å^2
• 可自由旋转的化学键: 3