9-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 623728
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2noc(c2CO)C)CCC1=O
• InChI: InChI=1S/C19H29N3O5/c1-14-15(12-23)17(20-27-14)18(25)21-9-6-19(7-10-21)5-4-16(24)22(13-19)8-3-11-26-2/h23H,3-13H2,1-2H3
• InChIKey: JFCHCLNQGQEEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.636734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6486272
• LogD (pH = 7.4): -0.64862716
• Log P: -0.6486269
• 摩尔折射率: 101.0364 cm^3
• 极化性: 37.870403 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.0
• LOG S: -1.57
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6