2-[2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 789738
• 分子式: C25H23N3OS
• 平均质量: 413.53462
• 单一同位素质量: 413.15618337
• SMILES: N1(C(=O)c2scc3c2CCCC3)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1scc2c1CCCC2
• InChI: InChI=1S/C25H23N3OS/c29-25(24-17-8-2-1-7-16(17)15-30-24)28-14-12-19-18-9-3-4-10-20(18)27-22(19)23(28)21-11-5-6-13-26-21/h3-6,9-11,13,15,23,27H,1-2,7-8,12,14H2
• InChIKey: RNZVTDDQXMJRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 1-(2-pyridinyl)-2-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.21425
• LogD (pH = 7.4): 5.219658
• Log P: 5.2197275
• 摩尔折射率: 119.8669 cm^3
• 极化性: 46.58493 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.05
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2