4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 555996
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3C[C@H]([C@@](CC3)(O)CC)O)cccc2)CC1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O5S/c1-2-18(23)7-8-20(13-16(18)21)17(22)14-5-3-4-6-15(14)19-9-11-26(24,25)12-10-19/h3-6,16,21,23H,2,7-13H2,1H3/t16-,18-/m1/s1
• InChIKey: YYVJDRNIJFAQMO-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: (3R*,4R*)-1-[2-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5294979
• LogD (pH = 7.4): -0.52949756
• Log P: -0.52949715
• 摩尔折射率: 98.9438 cm^3
• 极化性: 38.589283 Å^3
• 极化表面积: 98.15 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: 2
• Log P: -1.9
• LOG S: -1.68
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3