9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 415382
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: CC(CN1CC2(CCN(CC2)Cc2c(C)noc2C)CCC1=O)O
• InChI: InChI=1S/C18H29N3O3/c1-13(22)10-21-12-18(5-4-17(21)23)6-8-20(9-7-18)11-16-14(2)19-24-15(16)3/h13,22H,4-12H2,1-3H3
• InChIKey: HXZVVOKBWPQNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6492367
• LogD (pH = 7.4): -0.8969577
• Log P: 0.22113582
• 摩尔折射率: 93.6571 cm^3
• 极化性: 35.693623 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.03
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4