9-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 379750
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H18N4O2S/c1-10(2)15-14(25-21-20-15)8-19-18(24)13-9-22-7-6-11-4-3-5-12(16(11)22)17(13)23/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
• InChIKey: CLXCGJRRKWOBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.116724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.650269
• LogD (pH = 7.4): 2.650269
• Log P: 2.6502697
• 摩尔折射率: 97.8439 cm^3
• 极化性: 35.841908 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4