2-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 425604
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c26-10-11-27-22-7-4-18(5-8-22)15-25-16-20-3-6-21(25)17-24(14-20)13-19-2-1-9-23-12-19/h1-2,4-5,7-9,12,20-21,26H,3,6,10-11,13-17H2/t20-,21+/m0/s1
• InChIKey: DUAKTKIDAYMRNQ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1249146
• LogD (pH = 7.4): 0.9580655
• Log P: 1.9908757
• 摩尔折射率: 107.6834 cm^3
• 极化性: 42.174 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