4-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 780477
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: S1(=O)(=O)CCC(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C21H25NO4S/c23-20-14-22(21(24)16-8-11-27(25,26)12-9-16)10-7-19(20)18-6-5-15-3-1-2-4-17(15)13-18/h1-6,13,16,19-20,23H,7-12,14H2/t19-,20+/m0/s1
• InChIKey: MUBFTUUQAASVOV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: (3S*,4S*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98064226
• LogD (pH = 7.4): 0.9806429
• Log P: 0.9806429
• 摩尔折射率: 104.8848 cm^3
• 极化性: 42.624474 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: 0.08
• LOG S: -2.1
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2