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

• ChemBase编号: 469150
• 分子式: C23H21N3OS
• 平均质量: 387.49734
• 单一同位素质量: 387.14053331
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CCc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CCc1cccs1
• InChI: InChI=1S/C23H21N3OS/c27-21(11-10-16-6-5-15-28-16)26-14-12-18-17-7-1-2-8-19(17)25-22(18)23(26)20-9-3-4-13-24-20/h1-9,13,15,23,25H,10-12,14H2
• InChIKey: DAOHUXIKAAHJAJ-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]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 1-(2-pyridinyl)-2-[3-(2-thienyl)propanoyl]-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): 4.1867256
• LogD (pH = 7.4): 4.1921377
• Log P: 4.1922073
• 摩尔折射率: 111.1911 cm^3
• 极化性: 44.005608 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4