(1S,5R)-6-(2,6-dimethoxypyridine-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 345878
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H23N5O3/c1-26-16-7-6-15(17(22-16)27-2)18(25)24-11-13-4-5-14(24)12-23(10-13)19-20-8-3-9-21-19/h3,6-9,13-14H,4-5,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VLZOBRSEUYPGJN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-dimethoxypyridine-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-dimethoxypyridine-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9885826
• LogD (pH = 7.4): 1.9907128
• Log P: 1.99074
• 摩尔折射率: 101.3066 cm^3
• 极化性: 37.73516 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.25
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 4