5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 707811
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c(=O)[nH]cnc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C14H23N5O4S/c1-9(2)11-6-19(7-12(11)17-24(22,23)18(3)4)14(21)10-5-15-8-16-13(10)20/h5,8-9,11-12,17H,6-7H2,1-4H3,(H,15,16,20)/t11-,12+/m0/s1
• InChIKey: QONSRXMPLQGBPQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.139803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6629094
• LogD (pH = 7.4): -1.6697564
• Log P: -1.6628175
• 摩尔折射率: 88.2444 cm^3
• 极化性: 34.923187 Å^3
• 极化表面积: 111.18 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: 2
• Log P: -2.19
• LOG S: -1.25
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 3