(1S,5R)-3-methyl-6-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 393325
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(Cc2c(OCCN3CCCCC3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C22H35N3O/c1-23-15-19-9-10-21(18-23)25(16-19)17-20-7-3-4-8-22(20)26-14-13-24-11-5-2-6-12-24/h3-4,7-8,19,21H,2,5-6,9-18H2,1H3/t19-,21+/m0/s1
• InChIKey: AYSGFJZOLMHUIB-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[2-(2-piperidin-1-ylethoxy)benzyl]-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): -4.39145
• LogD (pH = 7.4): -0.5738624
• Log P: 3.0431876
• 摩尔折射率: 109.0965 cm^3
• 极化性: 42.892998 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