(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 670801
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N1CCSCC1
• InChI: InChI=1S/C18H26N2O3S/c1-17(2,3)10-20-11-18-5-4-12(23-18)13(14(18)16(20)22)15(21)19-6-8-24-9-7-19/h4-5,12-14H,6-11H2,1-3H3/t12-,13?,14?,18-/m0/s1
• InChIKey: OCIIQTKWEUZLCR-YGFYOVKCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-7-(thiomorpholin-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.376324
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7794011
• LogD (pH = 7.4): 0.7794013
• Log P: 0.7794013
• 摩尔折射率: 95.0695 cm^3
• 极化性: 36.920647 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3