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

• ChemBase编号: 464992
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3CC([C@](CC3)(O)C)(C)C)ccc2)CC1
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H28N2O4S/c1-18(2)14-21(8-7-19(18,3)23)17(22)15-5-4-6-16(13-15)20-9-11-26(24,25)12-10-20/h4-6,13,23H,7-12,14H2,1-3H3/t19-/m0/s1
• InChIKey: QPFABNPGEUVMBA-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6099416
• LogD (pH = 7.4): 0.6099502
• Log P: 0.6099503
• 摩尔折射率: 102.082 cm^3
• 极化性: 39.766113 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.94
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2