4-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-1λ6-thiane-1,1-dione

• ChemBase编号: 702625
• 分子式: C14H25NO4S
• 平均质量: 303.4176
• 单一同位素质量: 303.15042929
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CC([C@](C2)(O)C)(C)C)CC1
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H25NO4S/c1-13(2)9-15(10-14(13,3)17)12(16)8-11-4-6-20(18,19)7-5-11/h11,17H,4-10H2,1-3H3/t14-/m0/s1
• InChIKey: SJFQANFMHNXEFJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl}-1λ^6-thiane-1,1-dione
• 别名: (3R)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.584122
• LogD (pH = 7.4): -0.5841201
• Log P: -0.58412
• 摩尔折射率: 77.196 cm^3
• 极化性: 31.116476 Å^3
• 极化表面积: 74.68 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: -1.07
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2