{[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 817167
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cnc(nc2)CC)C1)C(C)C)N(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-6-15-17-7-12(8-18-15)16(22)21-9-13(11(2)3)14(10-21)19-25(23,24)20(4)5/h7-8,11,13-14,19H,6,9-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: RWTDTRAZSCJLFD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28750765
• LogD (pH = 7.4): 0.28730014
• Log P: 0.28752422
• 摩尔折射率: 96.5407 cm^3
• 极化性: 37.726105 Å^3
• 极化表面积: 95.5 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: -0.67
• LOG S: -2.63
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4