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

• ChemBase编号: 730913
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)OCCOC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: COCCOC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-24-8-9-25-20(23)22-13-15-6-7-18(22)14-21(12-15)19-10-16-4-2-3-5-17(16)11-19/h2-5,15,18-19H,6-14H2,1H3/t15-,18+/m0/s1
• InChIKey: FBJICLXCQCARMZ-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7647604
• LogD (pH = 7.4): 0.73187894
• Log P: 2.519375
• 摩尔折射率: 97.1453 cm^3
• 极化性: 37.88781 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.1
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5