2-(3-chloro-4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 403811
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H24ClN3O2/c22-19-8-15(4-6-20(19)26)9-21(27)25-13-17-3-5-18(25)14-24(12-17)11-16-2-1-7-23-10-16/h1-2,4,6-8,10,17-18,26H,3,5,9,11-14H2/t17-,18+/m0/s1
• InChIKey: JIVZAONOYOGAIR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-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-chloro-4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-chloro-4-{2-oxo-2-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.6381793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08133236
• LogD (pH = 7.4): 1.7304159
• Log P: 1.8880596
• 摩尔折射率: 106.0941 cm^3
• 极化性: 41.202114 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: 1.95
• LOG S: -1.8
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4