(1S,5R)-3-cyclobutanecarbonyl-6-(2-ethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 339881
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-26-18-17(7-4-10-21-18)20(25)23-12-14-8-9-16(23)13-22(11-14)19(24)15-5-3-6-15/h4,7,10,14-16H,2-3,5-6,8-9,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: NLWDTIYJEAIQMY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-ethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(2-ethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(2-ethoxy-3-pyridinyl)carbonyl]-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): 1.7155647
• LogD (pH = 7.4): 1.7156242
• Log P: 1.715625
• 摩尔折射率: 98.4411 cm^3
• 极化性: 37.772034 Å^3
• 极化表面积: 62.74 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: 1.79
• LOG S: -3.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4