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

• ChemBase编号: 792593
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(Cc2cc3c(cc2C)OCO3)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C17H24N2O2/c1-12-5-16-17(21-11-20-16)6-14(12)9-19-8-13-3-4-15(19)10-18(2)7-13/h5-6,13,15H,3-4,7-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: RUMZQFPHTPVPHO-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.322031
• LogD (pH = 7.4): 0.27220973
• Log P: 2.4685032
• 摩尔折射率: 83.2803 cm^3
• 极化性: 32.722 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.35
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2