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

• ChemBase编号: 693940
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN2O2/c1-26-12-11-23-13-16-3-8-19(23)15-24(14-16)20(25)21(9-2-10-21)17-4-6-18(22)7-5-17/h4-7,16,19H,2-3,8-15H2,1H3/t16-,19-/m1/s1
• InChIKey: KXCKKCSMMJGCGA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-6-(2-methoxyethyl)-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): 0.63269603
• LogD (pH = 7.4): 2.406383
• Log P: 3.305522
• 摩尔折射率: 104.5753 cm^3
• 极化性: 41.052376 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: 3.31
• LOG S: -4.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5