N-[(3S,4R)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 328695
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C19H27N3O3S/c1-4-5-14-10-22(12-18(14)21-26(3,24)25)11-16-9-15-8-13(2)6-7-17(15)20-19(16)23/h6-9,14,18,21H,4-5,10-12H2,1-3H3,(H,20,23)/t14-,18-/m1/s1
• InChIKey: YHXLUIGCURQRPT-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.592098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64165795
• LogD (pH = 7.4): 1.1129303
• Log P: 1.767654
• 摩尔折射率: 105.3586 cm^3
• 极化性: 40.602386 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5