5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 619041
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C23H32N4O/c1-25(2)23-11-7-19(12-24-23)15-27-16-20-4-8-21(27)17-26(14-20)13-18-5-9-22(28-3)10-6-18/h5-7,9-12,20-21H,4,8,13-17H2,1-3H3/t20-,21+/m0/s1
• InChIKey: BHUVLIBQZHNKIG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1765759
• LogD (pH = 7.4): 2.3642964
• Log P: 3.383479
• 摩尔折射率: 116.1332 cm^3
• 极化性: 44.54867 Å^3
• 极化表面积: 31.84 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: 2.68
• LOG S: -3.25
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6