3-{1-oxaspiro[4.4]nonan-3-yl}-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 550212
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1c(OCCc2ncccc2)cccc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Nc1ccccc1OCCc1ccccn1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C22H27N3O3/c26-21(24-18-15-22(28-16-18)11-4-5-12-22)25-19-8-1-2-9-20(19)27-14-10-17-7-3-6-13-23-17/h1-3,6-9,13,18H,4-5,10-12,14-16H2,(H2,24,25,26)
• InChIKey: GLRSGGSSSBLCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-{1-oxaspiro[4.4]nonan-3-yl}-1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-1-oxaspiro[4.4]non-3-yl-N'-[2-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.967718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7604463
• LogD (pH = 7.4): 2.9453769
• Log P: 2.9483976
• 摩尔折射率: 107.5034 cm^3
• 极化性: 41.449547 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.97
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6