3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol

• ChemBase编号: 656983
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Oc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O2/c24-18-17(2-1-7-21-18)19(25)23-12-15-3-4-16(23)13-22(11-15)10-14-5-8-20-9-6-14/h1-2,5-9,15-16H,3-4,10-13H2,(H,21,24)/t15-,16+/m0/s1
• InChIKey: WRWNRRBTLBZSII-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-ol
• 别名: 3-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.015814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24275544
• LogD (pH = 7.4): 1.4566652
• Log P: 1.9184644
• 摩尔折射率: 95.3945 cm^3
• 极化性: 36.370632 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.11
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3