1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 694674
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CCc1nccnc1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)CCc1cnccn1
• InChI: InChI=1S/C24H28N4O/c29-22(11-10-18-16-25-13-14-26-18)28-15-12-20-19-8-4-5-9-21(19)27-23(20)24(28)17-6-2-1-3-7-17/h4-5,8-9,13-14,16-17,24,27H,1-3,6-7,10-12,15H2
• InChIKey: ONPNUBITGMRRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 1-cyclohexyl-2-[3-(2-pyrazinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0917137
• LogD (pH = 7.4): 3.0917184
• Log P: 3.0917184
• 摩尔折射率: 113.146 cm^3
• 极化性: 45.1998 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4