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

• ChemBase编号: 595956
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCS(=O)(=O)CC1)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O5S/c1-16(2,3)19-10-17-5-4-11(24-17)12(13(17)15(19)21)14(20)18-6-8-25(22,23)9-7-18/h4-5,11-13H,6-10H2,1-3H3/t11-,12?,13?,17-/m0/s1
• InChIKey: WKYHMYJVOUCHLQ-BNTHPBMZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,7S)-3-tert-butyl-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-tert-butyl-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-tert-butyl-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: 16.341064
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4897451
• LogD (pH = 7.4): -1.489745
• Log P: -1.489745
• 摩尔折射率: 90.9745 cm^3
• 极化性: 36.281693 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: -0.18
• LOG S: -1.17
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 2