(1R,5R)-3-cyclobutanecarbonyl-6-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 590874
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3cc(ccc3OC)C(C)C)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C23H34N2O2/c1-16(2)19-8-10-22(27-3)20(11-19)14-24-12-17-7-9-21(24)15-25(13-17)23(26)18-5-4-6-18/h8,10-11,16-18,21H,4-7,9,12-15H2,1-3H3/t17-,21-/m1/s1
• InChIKey: QRYRXAGSAHXTOF-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(5-isopropyl-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(5-isopropyl-2-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5217009
• LogD (pH = 7.4): 3.2677767
• Log P: 3.8704455
• 摩尔折射率: 109.3976 cm^3
• 极化性: 42.78249 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5