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

• ChemBase编号: 348552
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H28N2O2/c1-2-11-20-12-16-3-7-17(20)14-21(13-16)19(23)10-6-15-4-8-18(22)9-5-15/h4-5,8-9,16-17,22H,2-3,6-7,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: OZOZMGDSYKZWLX-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5540923
• LogD (pH = 7.4): 0.9925509
• Log P: 2.2256165
• 摩尔折射率: 92.7072 cm^3
• 极化性: 36.150085 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5