1-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 630573
• 分子式: C16H20ClNO2
• 平均质量: 293.7885
• 单一同位素质量: 293.11825657
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@@H](C1)C2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H20ClNO2/c17-14-7-11(4-5-15(14)19)8-16(20)18-9-12-2-1-3-13(6-12)10-18/h4-5,7,12-13,19H,1-3,6,8-10H2
• InChIKey: KCUOPOIUGGVQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(1R*,5R*)-3-azabicyclo[3.3.1]non-3-yl]-2-oxoethyl}-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.11145
• LogD (pH = 7.4): 3.0023422
• Log P: 3.1130376
• 摩尔折射率: 79.6509 cm^3
• 极化性: 30.988777 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.53
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2