2-(1-{1,9-dioxaspiro[5.5]undecan-4-yl}azetidin-3-yl)pyridine

• ChemBase编号: 410236
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(CC(C1)c1ncccc1)C1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H24N2O2/c1-2-7-18-16(3-1)14-12-19(13-14)15-4-8-21-17(11-15)5-9-20-10-6-17/h1-3,7,14-15H,4-6,8-13H2
• InChIKey: QYUVAUAQIAMGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1,9-dioxaspiro[5.5]undecan-4-yl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{1,9-dioxaspiro[5.5]undecan-4-yl}azetidin-3-yl)pyridine
• 别名: 2-[1-(1,9-dioxaspiro[5.5]undec-4-yl)azetidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3399448
• LogD (pH = 7.4): -0.61621255
• Log P: 0.64238787
• 摩尔折射率: 81.5495 cm^3
• 极化性: 32.173176 Å^3
• 极化表面积: 34.59 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: 2.51
• LOG S: -0.59
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2