(1R,5R)-6-(2-methoxyethyl)-3-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 360638
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c1-27-14-13-24-15-18-5-8-21(24)17-25(16-18)22(26)19-6-9-20(10-7-19)23-11-3-2-4-12-23/h6-7,9-10,18,21H,2-5,8,11-17H2,1H3/t18-,21-/m1/s1
• InChIKey: MNKDDGYGSORFAK-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[4-(1-piperidinyl)benzoyl]-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): -0.13506052
• LogD (pH = 7.4): 1.6476691
• Log P: 2.5998785
• 摩尔折射率: 110.4154 cm^3
• 极化性: 41.953342 Å^3
• 极化表面积: 36.02 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: 1.96
• LOG S: -3.58
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5