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

• ChemBase编号: 444167
• 分子式: C25H23N3OS
• 平均质量: 413.53462
• 单一同位素质量: 413.15618337
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1csc2c1CCCC2
• InChI: InChI=1S/C25H23N3OS/c29-25(19-15-30-22-11-4-2-8-17(19)22)28-14-12-18-16-7-1-3-9-20(16)27-23(18)24(28)21-10-5-6-13-26-21/h1,3,5-7,9-10,13,15,24,27H,2,4,8,11-12,14H2
• InChIKey: RYHUMSLGCKWWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143905
• 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: 120.0209 cm^3
• 极化性: 46.583065 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: -7.3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2