N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 781757
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)C1CS(=O)(=O)CC1)C
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C19H24N2O3S/c1-13-16(7-9-20-19(22)15-8-11-25(23,24)12-15)17-6-2-4-14-5-3-10-21(13)18(14)17/h2,4,6,15H,3,5,7-12H2,1H3,(H,20,22)
• InChIKey: NAOKLEIBGNXYIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2241805
• LogD (pH = 7.4): 1.2241805
• Log P: 1.2241805
• 摩尔折射率: 99.1239 cm^3
• 极化性: 39.46821 Å^3
• 极化表面积: 68.17 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: 1.37
• LOG S: -3.01
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 4