(3S,4S)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 622505
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: n1c(oc(c1CN1C[C@@H]([C@H](CC1)O)O)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CC[C@@H]([C@H](C1)O)O)C
• InChI: InChI=1S/C18H22N2O6/c1-10-12(7-20-4-3-13(21)14(22)8-20)19-18(26-10)11-5-15(23-2)17-16(6-11)24-9-25-17/h5-6,13-14,21-22H,3-4,7-9H2,1-2H3/t13-,14-/m0/s1
• InChIKey: SINLBFGUEVHZNX-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659076
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2867727
• LogD (pH = 7.4): 0.10004566
• Log P: 0.25566456
• 摩尔折射率: 102.0907 cm^3
• 极化性: 36.4802 Å^3
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.52
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 4