(1S,5R)-6-benzyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 725467
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1([C@H]2CN(Cc3cc4c(cc3C)OCCO4)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-18-11-23-24(28-10-9-27-23)12-21(18)16-25-13-20-7-8-22(17-25)26(15-20)14-19-5-3-2-4-6-19/h2-6,11-12,20,22H,7-10,13-17H2,1H3/t20-,22+/m0/s1
• InChIKey: XZGLJBJUJGUVGQ-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-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): 0.9955838
• LogD (pH = 7.4): 3.08069
• Log P: 4.0828753
• 摩尔折射率: 113.0834 cm^3
• 极化性: 44.180744 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.1
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4