1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 345664
• 分子式: C24H29N3OS
• 平均质量: 407.57156
• 单一同位素质量: 407.20313356
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)CCc1scnc1C
• InChI: InChI=1S/C24H29N3OS/c1-16-21(29-15-25-16)11-12-22(28)27-14-13-19-18-9-5-6-10-20(18)26-23(19)24(27)17-7-3-2-4-8-17/h5-6,9-10,15,17,24,26H,2-4,7-8,11-14H2,1H3
• InChIKey: AMSWRNRIYJDOIZ-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-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-cyclohexyl-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.575416
• LogD (pH = 7.4): 4.5757456
• Log P: 4.57575
• 摩尔折射率: 117.6216 cm^3
• 极化性: 46.50781 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: 4.07
• LOG S: -6.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4