4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 437167
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(=O)C2C3(OC(=O)C2)CCCC3)CC(C1)c1ncccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H20N2O3/c20-15-9-13(17(22-15)6-2-3-7-17)16(21)19-10-12(11-19)14-5-1-4-8-18-14/h1,4-5,8,12-13H,2-3,6-7,9-11H2
• InChIKey: WYDXHCCJZRRGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.256096
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0201865
• LogD (pH = 7.4): 1.0527285
• Log P: 1.0531609
• 摩尔折射率: 79.0332 cm^3
• 极化性: 31.33549 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.51
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 2