(3S,4R)-4-methyl-1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 343102
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)c2cc3c(cc2)CCCC3)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C17H23NO3/c1-17(21)8-9-18(11-15(17)19)16(20)14-7-6-12-4-2-3-5-13(12)10-14/h6-7,10,15,19,21H,2-5,8-9,11H2,1H3/t15-,17+/m0/s1
• InChIKey: HGBABVJWBXNDJG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6318338
• LogD (pH = 7.4): 1.6318337
• Log P: 1.631834
• 摩尔折射率: 81.8716 cm^3
• 极化性: 31.206797 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.59
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1