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

• ChemBase编号: 502349
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cc3cc(c(cc3)O)Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H25ClN2O3/c21-17-8-13(5-7-18(17)24)9-19(25)23-11-14-4-6-16(23)12-22(10-14)20(26)15-2-1-3-15/h5,7-8,14-16,24H,1-4,6,9-12H2/t14-,16+/m0/s1
• InChIKey: ZYLAOJCFCKBFGZ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4187589
• LogD (pH = 7.4): 2.3096526
• Log P: 2.420348
• 摩尔折射率: 99.9098 cm^3
• 极化性: 38.861603 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3