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

• ChemBase编号: 774459
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2noc(n2)C2CCCC2)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c25-13-3-10-24-15-20(7-6-18(24)26)8-11-23(12-9-20)14-17-21-19(27-22-17)16-4-1-2-5-16/h16,25H,1-15H2
• InChIKey: MOKYGDVOWBEUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-cyclopentyl-1,2,4-oxadiazol-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42751306
• LogD (pH = 7.4): 1.2740109
• Log P: 1.3087634
• 摩尔折射率: 104.0892 cm^3
• 极化性: 39.707348 Å^3
• 极化表面积: 82.7 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: 1.3
• LOG S: -3.06
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6