2-(3-hydroxypropyl)-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 524364
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nonc1C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2nonc2C)CCC1=O
• InChI: InChI=1S/C16H26N4O3/c1-13-14(18-23-17-13)11-19-8-5-16(6-9-19)4-3-15(22)20(12-16)7-2-10-21/h21H,2-12H2,1H3
• InChIKey: CXRRHZPEJHMZMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8083553
• LogD (pH = 7.4): -1.2743754
• Log P: -1.029269
• 摩尔折射率: 87.3604 cm^3
• 极化性: 33.09641 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.46
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5