3-{1-oxaspiro[4.5]decan-3-yl}-1-[2-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 409167
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1c(OCc2ncccc2)cccc1)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccccn1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C22H27N3O3/c26-21(24-18-14-22(28-16-18)11-5-1-6-12-22)25-19-9-2-3-10-20(19)27-15-17-8-4-7-13-23-17/h2-4,7-10,13,18H,1,5-6,11-12,14-16H2,(H2,24,25,26)
• InChIKey: RQOCNYNTENUBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-oxaspiro[4.5]decan-3-yl}-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-{1-oxaspiro[4.5]decan-3-yl}-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-1-oxaspiro[4.5]dec-3-yl-N'-[2-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.956541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1480796
• LogD (pH = 7.4): 3.155842
• Log P: 3.1559536
• 摩尔折射率: 107.405 cm^3
• 极化性: 41.52202 Å^3
• 极化表面积: 72.48 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.26
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5