[2-(2-methoxy-6-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 593601
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN(C)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H33N3O2/c1-21(2)10-11-25-20-17(6-5-7-19(20)24-4)14-23-13-16-8-9-18(23)15-22(3)12-16/h5-7,16,18H,8-15H2,1-4H3/t16-,18+/m0/s1
• InChIKey: CVOSAPHNWPMSIT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-methoxy-6-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(2-methoxy-6-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethyl]dimethylamine
• 别名: 2-(2-methoxy-6-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.080135
• LogD (pH = 7.4): -1.4836358
• Log P: 2.0351503
• 摩尔折射率: 103.4177 cm^3
• 极化性: 40.592514 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.16
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7