{[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 779638
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(ccn2)OC)C1)C(C)C)N(C)C
• Canonical SMILES: COc1ccnc(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H25N5O3S/c1-10(2)11-8-19(14-15-7-6-13(16-14)22-5)9-12(11)17-23(20,21)18(3)4/h6-7,10-12,17H,8-9H2,1-5H3/t11-,12+/m0/s1
• InChIKey: CJKHFIPCUQVLPZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.592539
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8926227
• LogD (pH = 7.4): 0.9397756
• Log P: 0.9406641
• 摩尔折射率: 89.5689 cm^3
• 极化性: 34.94334 Å^3
• 极化表面积: 87.66 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: 1.98
• LOG S: -3.4
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4