(1S,5R)-6-[(4-methoxypyridin-2-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 408313
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-27-23-11-12-24-21(14-23)17-26-16-20-9-10-22(26)18-25(15-20)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,11-12,14,20,22H,5,8-10,13,15-18H2,1H3/t20-,22+/m0/s1
• InChIKey: KHJFBNPGLMNQOD-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-methoxypyridin-2-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-methoxypyridin-2-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methoxypyridin-2-yl)methyl]-3-(3-phenylpropyl)-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): -0.1641603
• LogD (pH = 7.4): 1.091304
• Log P: 3.4956794
• 摩尔折射率: 110.2249 cm^3
• 极化性: 43.347668 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.74
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7