6-{[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 328681
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C(C)C)O)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H24N2O4S/c1-11(2)17(21)10-19(9-12(17)3)24(22,23)14-5-6-15-13(8-14)4-7-16(20)18-15/h5-6,8,11-12,21H,4,7,9-10H2,1-3H3,(H,18,20)/t12-,17-/m1/s1
• InChIKey: CCHANQULAFRFCJ-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-{[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]sulfonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.043978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.475497
• LogD (pH = 7.4): 1.475496
• Log P: 1.475497
• 摩尔折射率: 93.0463 cm^3
• 极化性: 36.254086 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.55
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2