3-(2-amino-1,3-thiazol-4-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)propanamide

• ChemBase编号: 828633
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)CCc1nc(sc1)N)C
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C20H24N4OS/c1-13-16(17-6-2-4-14-5-3-11-24(13)19(14)17)9-10-22-18(25)8-7-15-12-26-20(21)23-15/h2,4,6,12H,3,5,7-11H2,1H3,(H2,21,23)(H,22,25)
• InChIKey: OQUJNLNZDCELFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.677621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8188002
• LogD (pH = 7.4): 2.8790908
• Log P: 2.87992
• 摩尔折射率: 106.0549 cm^3
• 极化性: 40.839066 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.25
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6