1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 348884
• 分子式: C24H23N3OS
• 平均质量: 401.52392
• 单一同位素质量: 401.15618337
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CCCc1cccs1
• InChI: InChI=1S/C24H23N3OS/c28-22(12-5-7-17-8-6-16-29-17)27-15-13-19-18-9-1-2-10-20(18)26-23(19)24(27)21-11-3-4-14-25-21/h1-4,6,8-11,14,16,24,26H,5,7,12-13,15H2
• InChIKey: ROOWXQPVDBZXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 1-(2-pyridinyl)-2-[4-(2-thienyl)butanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6312943
• LogD (pH = 7.4): 4.6367064
• Log P: 4.636776
• 摩尔折射率: 115.7921 cm^3
• 极化性: 45.85068 Å^3
• 极化表面积: 48.99 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: 2.81
• LOG S: -6.72
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5