1-[4-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)phenyl]imidazolidin-2-one

• ChemBase编号: 531252
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CCC4(OCCC4)CC3)cc2)CCN1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C19H25N3O3/c23-17(21-10-7-19(8-11-21)6-1-13-25-19)14-15-2-4-16(5-3-15)22-12-9-20-18(22)24/h2-5H,1,6-14H2,(H,20,24)
• InChIKey: RWHZOPPVWGONCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-oxoethyl)phenyl]imidazolidin-2-one
• 别名: 1-{4-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3625379
• LogD (pH = 7.4): 0.36253792
• Log P: 0.36253792
• 摩尔折射率: 94.4706 cm^3
• 极化性: 36.328407 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.33
• LOG S: -3.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3