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

• ChemBase编号: 490279
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-20-6-3-9-23-21(20)22(27)25-13-15-7-8-18(25)14-24(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-6,9,15,18-19,26H,7-8,10-14H2/t15-,18+/m0/s1
• InChIKey: PFWMFWPOWCVIFB-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3947515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7216569
• LogD (pH = 7.4): 2.2621946
• Log P: 2.4323616
• 摩尔折射率: 104.6007 cm^3
• 极化性: 40.06857 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2