5-methoxy-2-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase编号: 441504
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-27-18-7-8-19(20(25)10-18)21(26)24-12-15-5-6-17(14-24)23(11-15)13-16-4-2-3-9-22-16/h2-4,7-10,15,17,25H,5-6,11-14H2,1H3/t15-,17-/m1/s1
• InChIKey: ODTMWCCVDOMLPU-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.117049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0448943
• LogD (pH = 7.4): 2.265242
• Log P: 2.175538
• 摩尔折射率: 103.1789 cm^3
• 极化性: 39.78001 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: 1.78
• LOG S: -1.52
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4