4-[(1R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 526675
• 分子式: C16H22N2O6S
• 平均质量: 370.42068
• 单一同位素质量: 370.11985743
• SMILES: C12C(C(=O)N3CCS(=O)(=O)CC3)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H22N2O6S/c1-23-7-4-18-10-16-3-2-11(24-16)12(13(16)15(18)20)14(19)17-5-8-25(21,22)9-6-17/h2-3,11-13H,4-10H2,1H3/t11-,12?,13?,16-/m0/s1
• InChIKey: RYZZKVNXZHESIU-ITDKRANNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(1R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: (3aR*,6S*)-7-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-2-(2-methoxyethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.364143
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5906804
• LogD (pH = 7.4): -2.5906801
• Log P: -2.5906801
• 摩尔折射率: 88.2124 cm^3
• 极化性: 35.202183 Å^3
• 极化表面积: 93.22 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: 6
• 质子供体: 0
• Log P: -1.4
• LOG S: 0.21
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4