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

• ChemBase编号: 560208
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)(CC1)c1ccc(cc1)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H30N2O2/c1-16-3-6-18(7-4-16)21(9-10-21)20(24)23-14-17-5-8-19(15-23)22(13-17)11-12-25-2/h3-4,6-7,17,19H,5,8-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: AFWRZACOLJLROQ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-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): 0.086616695
• LogD (pH = 7.4): 1.8599784
• Log P: 2.77033
• 摩尔折射率: 100.2107 cm^3
• 极化性: 39.114502 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: 2.61
• LOG S: -3.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5