2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase编号: 697055
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2c(C#N)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C23H25N3O2/c1-28-21-10-7-17(8-11-21)13-25-14-18-6-9-20(16-25)26(15-18)23(27)22-5-3-2-4-19(22)12-24/h2-5,7-8,10-11,18,20H,6,9,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: ISOKLNCULFEFKN-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7087194
• LogD (pH = 7.4): 2.4641256
• Log P: 3.111342
• 摩尔折射率: 109.5987 cm^3
• 极化性: 41.9036 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.7
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4