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

• ChemBase编号: 431226
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C18H27N3O3/c1-4-9-20-10-13-5-6-14(20)12-21(11-13)18(22)15-7-8-16(23-2)19-17(15)24-3/h7-8,13-14H,4-6,9-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: JSXFKSQRSIMYEB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,6-dimethoxypyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,6-dimethoxypyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2,6-dimethoxypyridin-3-yl)carbonyl]-6-propyl-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): -0.79474795
• LogD (pH = 7.4): 0.91348135
• Log P: 2.2236745
• 摩尔折射率: 93.4704 cm^3
• 极化性: 35.80561 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: 3.08
• LOG S: -4.26
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5