N-[(3S,4R)-1-[4-methyl-6-(methylsulfanyl)quinolin-2-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 668871
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(c2nc3c(c(c2)C)cc(SC)cc3)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1cc(C)c2c(n1)ccc(c2)SC
• InChI: InChI=1S/C20H27N3OS/c1-5-6-15-11-23(12-19(15)21-14(3)24)20-9-13(2)17-10-16(25-4)7-8-18(17)22-20/h7-10,15,19H,5-6,11-12H2,1-4H3,(H,21,24)/t15-,19-/m1/s1
• InChIKey: GBNOXMHSVAGZTJ-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.681876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.298398
• LogD (pH = 7.4): 4.2582283
• Log P: 4.3135657
• 摩尔折射率: 106.1001 cm^3
• 极化性: 41.799873 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.56
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5