7-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 545776
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(cc(cc1)O)Cl)CC2)C
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H17ClN2O3/c1-16-8-14(20-13(16)19)4-5-17(9-14)7-10-2-3-11(18)6-12(10)15/h2-3,6,18H,4-5,7-9H2,1H3
• InChIKey: URBFMVAKMDGETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(2-chloro-4-hydroxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(2-chloro-4-hydroxybenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 8.775377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08236794
• LogD (pH = 7.4): 1.4766936
• Log P: 1.6191813
• 摩尔折射率: 75.7875 cm^3
• 极化性: 29.556955 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.2
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2