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

• ChemBase编号: 587007
• 分子式: C21H24N2O5S
• 平均质量: 416.49066
• 单一同位素质量: 416.14059288
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCS(=O)(=O)CC1)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1N(C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCS(=O)(=O)CC1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24N2O5S/c1-13-3-4-15(11-14(13)2)23-12-21-6-5-16(28-21)17(18(21)20(23)25)19(24)22-7-9-29(26,27)10-8-22/h3-6,11,16-18H,7-10,12H2,1-2H3/t16-,17?,18?,21-/m0/s1
• InChIKey: CYPZVJDDHXZHRM-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,7S)-3-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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: 13.108229
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14109647
• LogD (pH = 7.4): 0.14109571
• Log P: 0.14109656
• 摩尔折射率: 107.0289 cm^3
• 极化性: 41.979206 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: 1.06
• LOG S: -2.5
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 2