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

• ChemBase编号: 647374
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(cc(cc3)OC)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(OC)ccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-8-6-18(21(10-20)28-2)14-24-12-16-5-7-19(24)15-25(13-16)22(26)17-4-3-9-23-11-17/h3-4,6,8-11,16,19H,5,7,12-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: FDVHKGZGOPHOEE-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,4-dimethoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2,4-dimethoxyphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,4-dimethoxybenzyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02060481
• LogD (pH = 7.4): 1.5774602
• Log P: 1.8799021
• 摩尔折射率: 108.1834 cm^3
• 极化性: 41.691456 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5