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

• ChemBase编号: 661106
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)C1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H35N3O2/c1-26-14-13-24-15-18-3-4-21(24)17-25(16-18)20-9-11-23(12-10-20)19-5-7-22(27-2)8-6-19/h5-8,18,20-21H,3-4,9-17H2,1-2H3/t18-,21-/m1/s1
• InChIKey: OIXPAHFANYXUNU-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5814196
• LogD (pH = 7.4): -0.35974857
• Log P: 2.3206549
• 摩尔折射率: 111.3159 cm^3
• 极化性: 43.17301 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.79
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6