(1R,6S)-9-methyl-3-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 688433
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1([C@H]2CN(Cc3cc(OCCN4CCCCC4)ccc3)CC[C@@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C22H35N3O/c1-23-20-8-9-21(23)18-25(13-10-20)17-19-6-5-7-22(16-19)26-15-14-24-11-3-2-4-12-24/h5-7,16,20-21H,2-4,8-15,17-18H2,1H3/t20-,21+/m0/s1
• InChIKey: GSFIAWSRUNXDKN-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[3-(2-piperidin-1-ylethoxy)benzyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5642633
• LogD (pH = 7.4): -0.75441307
• Log P: 3.058393
• 摩尔折射率: 109.0219 cm^3
• 极化性: 42.892784 Å^3
• 极化表面积: 18.95 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: 3.01
• LOG S: -3.37
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6