8-[2-(2,4-dichlorophenoxy)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 313891
• 分子式: C16H18Cl2N2O4
• 平均质量: 373.23112
• 单一同位素质量: 372.06436243
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COc1c(cc(cc1)Cl)Cl)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H18Cl2N2O4/c1-19-10-16(24-15(19)22)4-6-20(7-5-16)14(21)9-23-13-3-2-11(17)8-12(13)18/h2-3,8H,4-7,9-10H2,1H3
• InChIKey: SAUDQUIJMNTQQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7672921
• LogD (pH = 7.4): 1.7672921
• Log P: 1.7672921
• 摩尔折射率: 89.0975 cm^3
• 极化性: 34.988747 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.582306

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.11
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3