N-[(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 692392
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H24N4O5S/c1-10(2)11-8-19(9-12(11)17-25(3,23)24)14(21)5-7-18-6-4-13(20)16-15(18)22/h4,6,10-12,17H,5,7-9H2,1-3H3,(H,16,20,22)/t11-,12+/m0/s1
• InChIKey: QFDLLSVFEAEEKI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.67254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.600223
• LogD (pH = 7.4): -1.6024382
• Log P: -1.6001946
• 摩尔折射率: 90.3928 cm^3
• 极化性: 35.76545 Å^3
• 极化表面积: 115.89 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: -1.07
• LOG S: -2.31
• 极化表面积: 121.34 Å^2
• 可自由旋转的化学键: 5