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

• ChemBase编号: 629958
• 分子式: C20H28N2O5S
• 平均质量: 408.51172
• 单一同位素质量: 408.17189301
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCS(=O)(=O)CC1)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H28N2O5S/c23-18(21-9-11-28(25,26)12-10-21)16-15-7-8-20(27-15)13-22(19(24)17(16)20)14-5-3-1-2-4-6-14/h7-8,14-17H,1-6,9-13H2/t15-,16?,17?,20-/m0/s1
• InChIKey: NMSJXBRPJZFTBL-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,7S)-3-cycloheptyl-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-cycloheptyl-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*)-2-cycloheptyl-7-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.357166
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29986563
• LogD (pH = 7.4): -0.29986548
• Log P: -0.29986548
• 摩尔折射率: 102.7841 cm^3
• 极化性: 41.054665 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.66
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 2