(1S,5R)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 455772
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(OCCO)ccc1)Cc1ncccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c26-10-11-28-21-6-3-4-17(12-21)13-24-14-18-7-8-20(16-24)25(22(18)27)15-19-5-1-2-9-23-19/h1-6,9,12,18,20,26H,7-8,10-11,13-16H2/t18-,20+/m0/s1
• InChIKey: KTAXPLXNPCIKIL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-hydroxyethoxy)benzyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

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): -0.7878453
• LogD (pH = 7.4): 0.9302915
• Log P: 1.4128116
• 摩尔折射率: 106.8344 cm^3
• 极化性: 41.84788 Å^3
• 极化表面积: 65.9 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: 0.72
• LOG S: -1.3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7