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

• ChemBase编号: 745914
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)NCCc1ccccc1
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)NCCc1ccccc1
• InChI: InChI=1S/C18H26N2O3/c21-17(19-10-6-15-4-2-1-3-5-15)20-16-7-11-23-18(14-16)8-12-22-13-9-18/h1-5,16H,6-14H2,(H2,19,20,21)
• InChIKey: SAVJOQUQIFDAIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1365795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94279337
• LogD (pH = 7.4): 0.9427935
• Log P: 0.9427935
• 摩尔折射率: 89.1442 cm^3
• 极化性: 34.701218 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.73
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4