2-(4-chloro-2-methylphenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 619560
• 分子式: C18H24ClNO3
• 平均质量: 337.84106
• 单一同位素质量: 337.14447131
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)C(Oc1c(cc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C18H24ClNO3/c1-13-12-15(19)4-5-16(13)23-14(2)17(21)20-9-7-18(8-10-20)6-3-11-22-18/h4-5,12,14H,3,6-11H2,1-2H3
• InChIKey: FCCKLCWZEONEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 8-[2-(4-chloro-2-methylphenoxy)propanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 17.290302
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.91095
• LogD (pH = 7.4): 2.91095
• Log P: 2.91095
• 摩尔折射率: 90.4674 cm^3
• 极化性: 35.34825 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.39
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3