(1S,5R)-6-benzyl-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 769764
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1([C@H]2CN(Cc3c(c(c(cn3)C)OC)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-17-11-24-22(18(2)23(17)27-3)16-25-12-20-9-10-21(15-25)26(14-20)13-19-7-5-4-6-8-19/h4-8,11,20-21H,9-10,12-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: KLUOMXXYZJWKCS-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-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): 0.2977151
• LogD (pH = 7.4): 2.9141598
• Log P: 3.7892923
• 摩尔折射率: 110.9513 cm^3
• 极化性: 43.267834 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.65
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5