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

• ChemBase编号: 652133
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)Cc2ccc(cc2)O)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O2/c27-23-9-6-17(7-10-23)11-24(28)26-15-18-5-8-21(26)16-25(14-18)22-12-19-3-1-2-4-20(19)13-22/h1-4,6-7,9-10,18,21-22,27H,5,8,11-16H2/t18-,21+/m0/s1
• InChIKey: RAUBRLPIFKWUGE-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.66619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20247969
• LogD (pH = 7.4): 1.7083316
• Log P: 2.9695013
• 摩尔折射率: 111.181 cm^3
• 极化性: 43.024258 Å^3
• 极化表面积: 43.78 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: 3.67
• LOG S: -4.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3