4-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 556880
• 分子式: C16H16N2O4S
• 平均质量: 332.37424
• 单一同位素质量: 332.083078
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H16N2O4S/c19-15-12-3-1-2-11-4-5-18(14(11)12)10-13(15)16(20)17-6-8-23(21,22)9-7-17/h1-3,10H,4-9H2
• InChIKey: BWCYCKCHULSYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 5-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28623992
• LogD (pH = 7.4): -0.28623974
• Log P: -0.28623974
• 摩尔折射率: 85.8548 cm^3
• 极化性: 32.873634 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.72
• LOG S: -1.47
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 1