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

• ChemBase编号: 718895
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N2O2/c21-12-18(22)20-10-13-5-6-16(20)11-19(9-13)17-7-14-3-1-2-4-15(14)8-17/h1-4,13,16-17,21H,5-12H2/t13-,16+/m0/s1
• InChIKey: LPLVPBHJQULZKO-XJKSGUPXSA-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-hydroxyethan-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-hydroxyethanone
• 别名: 2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethanol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1637297
• LogD (pH = 7.4): -0.6811417
• Log P: 1.1298114
• 摩尔折射率: 86.1804 cm^3
• 极化性: 33.4373 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.631257

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2