8-(3-chloro-4-hydroxybenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 448415
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c(cc1)O)Cl)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H25ClN2O4/c1-3-4-13(2)22-12-19(26-18(22)25)7-9-21(10-8-19)17(24)14-5-6-16(23)15(20)11-14/h5-6,11,13,23H,3-4,7-10,12H2,1-2H3
• InChIKey: BIKQIBYLHBBKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloro-4-hydroxybenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-chloro-4-hydroxybenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-chloro-4-hydroxybenzoyl)-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 6.955699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9225936
• LogD (pH = 7.4): 2.368786
• Log P: 2.937427
• 摩尔折射率: 99.2744 cm^3
• 极化性: 38.264652 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.97
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4