2-(3-methoxypropyl)-9-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 553937
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1)c1cnccc1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2nnc(o2)c2cccnc2)CCC1=O
• InChI: InChI=1S/C21H29N5O3/c1-28-13-3-10-26-16-21(6-5-19(26)27)7-11-25(12-8-21)15-18-23-24-20(29-18)17-4-2-9-22-14-17/h2,4,9,14H,3,5-8,10-13,15-16H2,1H3
• InChIKey: AHINBWJPHDIKFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3820677
• LogD (pH = 7.4): -0.7171559
• Log P: -0.32612583
• 摩尔折射率: 120.869 cm^3
• 极化性: 42.58868 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.56
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7