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

• ChemBase编号: 477143
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2c(c(OC)ccc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-7-4-6-18(20(19)25)21(26)24-12-15-8-9-17(24)14-23(11-15)13-16-5-2-3-10-22-16/h2-7,10,15,17,25H,8-9,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: YEVQXXMFNSGZHR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.721337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0413828
• LogD (pH = 7.4): 2.3218918
• Log P: 2.354067
• 摩尔折射率: 103.1789 cm^3
• 极化性: 39.782055 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: 1.49
• LOG S: -1.85
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4