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

• ChemBase编号: 791023
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)OC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N2O2/c1-22-18(21)20-11-13-6-7-16(20)12-19(10-13)17-8-14-4-2-3-5-15(14)9-17/h2-5,13,16-17H,6-12H2,1H3/t13-,16+/m0/s1
• InChIKey: WBVSZDZJXWXAFK-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: methyl (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: methyl (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: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7177849
• LogD (pH = 7.4): 0.77885437
• Log P: 2.5663505
• 摩尔折射率: 86.1018 cm^3
• 极化性: 33.51003 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2