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

• ChemBase编号: 324772
• 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)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c26-9-10-27-22-5-1-3-18(11-22)15-25-16-20-6-7-21(25)17-24(14-20)13-19-4-2-8-23-12-19/h1-5,8,11-12,20-21,26H,6-7,9-10,13-17H2/t20-,21+/m0/s1
• InChIKey: NOILUOQFLBBQCV-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(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-(3-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(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): -1.086686
• LogD (pH = 7.4): 0.97864264
• Log P: 1.9908757
• 摩尔折射率: 107.6834 cm^3
• 极化性: 42.174034 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