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

• ChemBase编号: 602436
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3C[C@H]([C@](CC3)(O)C)C)ccc2)CC1
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O4S/c1-14-13-20(7-6-18(14,2)22)17(21)15-4-3-5-16(12-15)19-8-10-25(23,24)11-9-19/h3-5,12,14,22H,6-11,13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: AQKWBBIYVJEUGN-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11759008
• LogD (pH = 7.4): 0.11759859
• Log P: 0.11759873
• 摩尔折射率: 97.7391 cm^3
• 极化性: 37.931732 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: -0.94
• LOG S: -2.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2