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

• ChemBase编号: 851993
• 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)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2c(C)noc2C)CCC1=O
• InChI: InChI=1S/C18H29N3O3/c1-14-16(15(2)24-19-14)12-20-9-6-18(7-10-20)5-4-17(23)21(13-18)8-3-11-22/h22H,3-13H2,1-2H3
• InChIKey: UVZCAQXUECGWIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.005852
• LogD (pH = 7.4): -1.253573
• Log P: -0.13547945
• 摩尔折射率: 94.1037 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.23
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5