8-[2-(4-chloro-2-methylphenoxy)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 505710
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: C1(=O)OC2(CCN(C(=O)COc3c(cc(cc3)Cl)C)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C17H21ClN2O4/c1-12-9-13(18)3-4-14(12)23-10-15(21)20-7-2-5-17(6-8-20)11-19-16(22)24-17/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,22)
• InChIKey: NRSXEZFFHQMPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-chloro-2-methylphenoxy)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(4-chloro-2-methylphenoxy)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(4-chloro-2-methylphenoxy)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.722231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9703554
• LogD (pH = 7.4): 1.9703536
• Log P: 1.9703554
• 摩尔折射率: 89.0818 cm^3
• 极化性: 34.783417 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3