4-[(1R,7S)-4-oxo-3-[2-(pyridin-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 719470
• 分子式: C20H23N3O5S
• 平均质量: 417.47872
• 单一同位素质量: 417.13584185
• SMILES: C12C(C(=O)N3CCS(=O)(=O)CC3)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H23N3O5S/c24-18(22-9-11-29(26,27)12-10-22)16-15-1-5-20(28-15)13-23(19(25)17(16)20)8-4-14-2-6-21-7-3-14/h1-3,5-7,15-17H,4,8-13H2/t15-,16?,17?,20-/m0/s1
• InChIKey: SQSFTFLFZRCSSU-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,7S)-4-oxo-3-[2-(pyridin-4-yl)ethyl]-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)-4-oxo-3-[2-(pyridin-4-yl)ethyl]-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-(2-pyridin-4-ylethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.376337
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8645353
• LogD (pH = 7.4): -1.7499789
• Log P: -1.7482427
• 摩尔折射率: 104.3796 cm^3
• 极化性: 41.278034 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: 0.07
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 4