(1S,5R)-3-[(2,3-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 554026
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2c(c(OC)ccc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C19H30N2O2/c1-4-10-21-12-15-8-9-17(21)14-20(11-15)13-16-6-5-7-18(22-2)19(16)23-3/h5-7,15,17H,4,8-14H2,1-3H3/t15-,17+/m0/s1
• InChIKey: AXVWOCBLAIQVOP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2,3-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2,3-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dimethoxybenzyl)-6-propyl-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): -1.2229688
• LogD (pH = 7.4): 1.0979526
• Log P: 2.895836
• 摩尔折射率: 94.6712 cm^3
• 极化性: 37.22388 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.98
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6