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

• ChemBase编号: 597358
• 分子式: C21H24N2O5S
• 平均质量: 416.49066
• 单一同位素质量: 416.14059288
• SMILES: C12C(C(=O)N3CCS(=O)(=O)CC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: Cc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C21H24N2O5S/c1-14-3-2-4-15(11-14)12-23-13-21-6-5-16(28-21)17(18(21)20(23)25)19(24)22-7-9-29(26,27)10-8-22/h2-6,11,16-18H,7-10,12-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: AJXUZIRIXWNEKF-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,7S)-3-[(3-methylphenyl)methyl]-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-methylphenyl)methyl]-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-(3-methylbenzyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.348776
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30581024
• LogD (pH = 7.4): -0.30581015
• Log P: -0.30581015
• 摩尔折射率: 106.8227 cm^3
• 极化性: 42.063347 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.29
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3