8-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 838803
• 分子式: C26H27N3O
• 平均质量: 397.51208
• 单一同位素质量: 397.2154125
• SMILES: N1(C(=O)c2c3ncccc3ccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H27N3O/c30-26(24-9-3-7-19-8-4-12-27-25(19)24)29-16-18-10-11-22(29)17-28(15-18)23-13-20-5-1-2-6-21(20)14-23/h1-9,12,18,22-23H,10-11,13-17H2/t18-,22+/m0/s1
• InChIKey: HLKCYGCWOSKYNH-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 8-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 8-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7222865
• LogD (pH = 7.4): 2.2814946
• Log P: 3.9588885
• 摩尔折射率: 119.07 cm^3
• 极化性: 47.02781 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2