6-(methylsulfanyl)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 428944
• 分子式: C22H24N2OS
• 平均质量: 364.50376
• 单一同位素质量: 364.1609344
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H24N2OS/c1-13-9-14(2)20-19(10-13)15(3)21(23-20)22(25)24-8-7-16-11-18(26-4)6-5-17(16)12-24/h5-6,9-11,23H,7-8,12H2,1-4H3
• InChIKey: IXLCQWDKIBHQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methylsulfanyl)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-(methylsulfanyl)-2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 6-(methylthio)-2-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 14.049288
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.222844
• LogD (pH = 7.4): 5.222844
• Log P: 5.222844
• 摩尔折射率: 111.6985 cm^3
• 极化性: 42.97706 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.05
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2