(1S,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543457
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(Cc2c(cc3c(c2)OCO3)OC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H30N2O4/c1-24-19-9-21-20(26-14-27-21)8-16(19)12-22-10-15-2-3-18(22)13-23(11-15)17-4-6-25-7-5-17/h8-9,15,17-18H,2-7,10-14H2,1H3/t15-,18-/m1/s1
• InChIKey: CUZOHZAFGGYUNA-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7684292
• LogD (pH = 7.4): 0.36714593
• Log P: 1.7585967
• 摩尔折射率: 103.1778 cm^3
• 极化性: 40.808975 Å^3
• 极化表面积: 43.4 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: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.1
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4