{4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol

• ChemBase编号: 738193
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O2/c27-16-17-5-8-19(9-6-17)24(28)26-14-18-7-10-22(26)15-25(13-18)23-11-20-3-1-2-4-21(20)12-23/h1-6,8-9,18,22-23,27H,7,10-16H2/t18-,22+/m0/s1
• InChIKey: WWVWMUNILZNNHS-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• IUPAC传统名: {4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• 别名: (4-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.891059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15719385
• LogD (pH = 7.4): 1.4451478
• Log P: 3.033884
• 摩尔折射率: 111.9646 cm^3
• 极化性: 42.814064 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: 2.23
• LOG S: -3.85
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3