(1S,5R)-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 782934
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H32N2O2/c1-24-9-8-23-13-16-6-7-20(23)15-22(12-16)14-19-10-17-4-3-5-18(17)11-21(19)25-2/h10-11,16,20H,3-9,12-15H2,1-2H3/t16-,20+/m0/s1
• InChIKey: PTNVVJIJTVHORF-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(2-methoxyethyl)-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): -0.37765023
• LogD (pH = 7.4): 1.174674
• Log P: 3.134887
• 摩尔折射率: 102.8601 cm^3
• 极化性: 40.03453 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: 2.87
• LOG S: -3.15
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6