methyl (2R,4S)-4-hydroxy-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate

• ChemBase编号: 823049
• 分子式: C16H22N2O6S
• 平均质量: 370.42068
• 单一同位素质量: 370.11985743
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C16H22N2O6S/c1-17-7-8-24-15-10-12(3-4-13(15)17)25(21,22)18-6-5-11(19)9-14(18)16(20)23-2/h3-4,10-11,14,19H,5-9H2,1-2H3/t11-,14+/m0/s1
• InChIKey: QGSJFSRJTLNYKQ-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-ylsulfonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.142982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.040630672
• LogD (pH = 7.4): -0.0406304
• Log P: -0.04063039
• 摩尔折射率: 91.2554 cm^3
• 极化性: 35.8945 Å^3
• 极化表面积: 96.38 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.73
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 3