8-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 463930
• 分子式: C16H20Cl2N2O3
• 平均质量: 359.2476
• 单一同位素质量: 358.08509787
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(ccc1Cl)O)Cl)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C16H20Cl2N2O3/c1-2-20-10-16(23-15(20)22)5-7-19(8-6-16)9-11-12(17)3-4-13(21)14(11)18/h3-4,21H,2,5-10H2,1H3
• InChIKey: PMMOAECMGKZWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,6-dichloro-3-hydroxybenzyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.4475775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7103941
• LogD (pH = 7.4): 2.43048
• Log P: 2.5134523
• 摩尔折射率: 90.2063 cm^3
• 极化性: 35.15696 Å^3
• 极化表面积: 53.01 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: 3.3
• LOG S: -3.05
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3