2-(2-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 426211
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2c(OCCO)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c26-11-12-27-22-7-2-1-5-19(22)15-25-14-18-8-9-21(25)17-24(13-18)16-20-6-3-4-10-23-20/h1-7,10,18,21,26H,8-9,11-17H2/t18-,21+/m0/s1
• InChIKey: PUZCXQQLUQVPBW-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92051876
• LogD (pH = 7.4): 0.83891505
• Log P: 2.0723476
• 摩尔折射率: 107.1612 cm^3
• 极化性: 42.175102 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -0.44
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7