8-(3,5-dichloro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 453324
• 分子式: C15H16Cl2N2O3
• 平均质量: 343.20514
• 单一同位素质量: 342.05379774
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C15H16Cl2N2O3/c1-9-11(16)6-10(7-12(9)17)13(20)19-4-2-15(3-5-19)8-18-14(21)22-15/h6-7H,2-5,8H2,1H3,(H,18,21)
• InChIKey: CGPGRUIYNUJCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-dichloro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3,5-dichloro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3,5-dichloro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.351879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3943076
• LogD (pH = 7.4): 2.3942654
• Log P: 2.3943083
• 摩尔折射率: 83.9504 cm^3
• 极化性: 32.14525 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1