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

• ChemBase编号: 592257
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H25ClN2O2/c1-2-7-20-10-14-3-5-15(20)12-21(11-14)18(23)9-13-4-6-17(22)16(19)8-13/h4,6,8,14-15,22H,2-3,5,7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: RQFDXZKEOKSUSA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8782144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29324085
• LogD (pH = 7.4): 1.2388679
• Log P: 1.6183101
• 摩尔折射率: 92.911 cm^3
• 极化性: 36.19374 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4