4-({4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 337234
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(C(=O)N2[C@H](COCC2)CC)cc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc(cc1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O4S/c1-2-17-14-24-10-7-20(17)18(21)16-5-3-15(4-6-16)13-19-8-11-25(22,23)12-9-19/h3-6,17H,2,7-14H2,1H3/t17-/m0/s1
• InChIKey: RGDYTZWBIXROSW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({4-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: (3S)-4-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]benzoyl}-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5922246
• LogD (pH = 7.4): 0.5935716
• Log P: 0.59358877
• 摩尔折射率: 97.0916 cm^3
• 极化性: 38.37419 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.51
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4