(1R,5R)-3-cyclobutanecarbonyl-6-[(2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 623628
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(cc(cc3)OC)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(OC)ccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-19-9-7-17(20(10-19)26-2)13-22-11-15-6-8-18(22)14-23(12-15)21(24)16-4-3-5-16/h7,9-10,15-16,18H,3-6,8,11-14H2,1-2H3/t15-,18-/m1/s1
• InChIKey: FGIJYJOQPDMRID-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(2,4-dimethoxybenzyl)-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): 0.40648255
• LogD (pH = 7.4): 2.071551
• Log P: 2.467765
• 摩尔折射率: 101.67 cm^3
• 极化性: 39.848454 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: 2.55
• LOG S: -3.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5