1-{2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 509729
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cn2c(=O)nccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C15H25N5O4S/c1-11(2)12-8-20(9-13(12)17-25(23,24)18(3)4)14(21)10-19-7-5-6-16-15(19)22/h5-7,11-13,17H,8-10H2,1-4H3/t12-,13+/m0/s1
• InChIKey: PMRLEEHXVVOQTK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.650895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6370293
• LogD (pH = 7.4): -1.6372409
• Log P: -1.637025
• 摩尔折射率: 93.371 cm^3
• 极化性: 36.749653 Å^3
• 极化表面积: 102.39 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: -0.99
• LOG S: -2.37
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 4