1-(4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}phenyl)ethan-1-one

• ChemBase编号: 833492
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C17H26N2O3S/c1-12(2)16-10-19(11-17(16)18(4)5)23(21,22)15-8-6-14(7-9-15)13(3)20/h6-9,12,16-17H,10-11H2,1-5H3/t16-,17+/m0/s1
• InChIKey: VVKGODSMHCRQEG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-ylsulfonyl]phenyl}ethanone
• 别名: 1-(4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.675443
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2979693
• LogD (pH = 7.4): 1.3666198
• Log P: 1.7620339
• 摩尔折射率: 92.5638 cm^3
• 极化性: 36.709084 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4