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

• ChemBase编号: 566637
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H25N3O3/c1-27-18-8-5-15(6-9-18)11-23-12-16-4-7-17(14-23)24(13-16)21(26)20-19(25)3-2-10-22-20/h2-3,5-6,8-10,16-17,25H,4,7,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: WJCYMXQJHLGPEW-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2724404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5970361
• LogD (pH = 7.4): 2.0689669
• Log P: 2.0650141
• 摩尔折射率: 103.3291 cm^3
• 极化性: 39.788136 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4