1-{1-tert-butyl-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: 586490
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1)CCc1scnc1C
• InChI: InChI=1S/C22H27N3OS/c1-14-18(27-13-23-14)9-10-19(26)25-12-11-16-15-7-5-6-8-17(15)24-20(16)21(25)22(2,3)4/h5-8,13,21,24H,9-12H2,1-4H3
• InChIKey: VYYYWLICGIYQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-tert-butyl-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-tert-butyl-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-tert-butyl-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: 15.278807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.083437
• LogD (pH = 7.4): 4.0837665
• Log P: 4.0837703
• 摩尔折射率: 110.0189 cm^3
• 极化性: 43.55283 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: 3.37
• LOG S: -5.44
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4