(1R,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 596259
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3cc(c(cc3C)OC)C)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-16-11-22(28-3)17(2)10-19(16)14-25-12-18-7-8-20(25)15-26(13-18)23(27)21-6-4-5-9-24-21/h4-6,9-11,18,20H,7-8,12-15H2,1-3H3/t18-,20-/m1/s1
• InChIKey: GLWCORRHNOJTTJ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(4-methoxy-2,5-dimethylbenzyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79847884
• LogD (pH = 7.4): 2.5725517
• Log P: 3.4502666
• 摩尔折射率: 111.4306 cm^3
• 极化性: 42.708904 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.17
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4