2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 397598
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)Cc2cc(O)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c25-20-5-1-3-16(9-20)10-21(26)24-14-18-6-7-19(24)15-23(13-18)12-17-4-2-8-22-11-17/h1-5,8-9,11,18-19,25H,6-7,10,12-15H2/t18-,19+/m0/s1
• InChIKey: HDYZSBCYTOBPJU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.451435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5271415
• LogD (pH = 7.4): 1.2240344
• Log P: 1.7025114
• 摩尔折射率: 101.2893 cm^3
• 极化性: 39.315826 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.07
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4