N-[(3S,4R)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 789325
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(nc(N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H26N4O3S/c1-4-7-14-11-23(12-16(14)22-27(3,25)26)18-10-13(2)20-19(21-18)15-8-5-6-9-17(15)24/h5-6,8-10,14,16,22,24H,4,7,11-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: DSCRAXNBORZDBB-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-propylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.34595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8352013
• LogD (pH = 7.4): 2.7717957
• Log P: 2.9842849
• 摩尔折射率: 116.6275 cm^3
• 极化性: 41.641693 Å^3
• 极化表面积: 95.42 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: 3.01
• LOG S: -4.04
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5