8-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 757030
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1cc(c(cc1)O)Cl)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H21ClN2O4/c1-2-19-11-17(24-16(19)23)5-7-20(8-6-17)15(22)10-12-3-4-14(21)13(18)9-12/h3-4,9,21H,2,5-8,10-11H2,1H3
• InChIKey: XXIHYQLWQUBWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5323387
• LogD (pH = 7.4): 1.4232309
• Log P: 1.5339262
• 摩尔折射率: 89.782 cm^3
• 极化性: 34.809563 Å^3
• 极化表面积: 70.08 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: 2.03
• LOG S: -2.93
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3