(1R,5S,8R)-8-methoxy-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-azabicyclo[3.2.1]octane

• ChemBase编号: 381868
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(Cc2c(cc3c(c2)OCCO3)OC)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C18H25NO4/c1-20-15-8-17-16(22-5-6-23-17)7-14(15)11-19-9-12-3-4-13(10-19)18(12)21-2/h7-8,12-13,18H,3-6,9-11H2,1-2H3/t12-,13+,18+
• InChIKey: BZCNCBQTGZFDPR-MCBXIFIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-methoxy-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-8-methoxy-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9184762
• LogD (pH = 7.4): 0.8556415
• Log P: 1.7262112
• 摩尔折射率: 87.5274 cm^3
• 极化性: 34.49073 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.12
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4