methyl (2R,4S)-4-hydroxy-1-(naphthalene-2-sulfonyl)piperidine-2-carboxylate

• ChemBase编号: 700055
• 分子式: C17H19NO5S
• 平均质量: 349.40146
• 单一同位素质量: 349.09839371
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H19NO5S/c1-23-17(20)16-11-14(19)8-9-18(16)24(21,22)15-7-6-12-4-2-3-5-13(12)10-15/h2-7,10,14,16,19H,8-9,11H2,1H3/t14-,16+/m0/s1
• InChIKey: WYEUHJTYJCCBPM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(naphthalene-2-sulfonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(naphthalene-2-sulfonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(2-naphthylsulfonyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.142982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1699988
• LogD (pH = 7.4): 1.1699988
• Log P: 1.1699988
• 摩尔折射率: 88.7828 cm^3
• 极化性: 36.660183 Å^3
• 极化表面积: 83.91 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: 1
• Log P: 1.61
• LOG S: -3.12
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3