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

• ChemBase编号: 379555
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(noc1C(C)C)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2noc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C19H32N4O3/c1-15(2)18-20-16(21-26-18)13-22-10-7-19(8-11-22)6-5-17(24)23(14-19)9-4-12-25-3/h15H,4-14H2,1-3H3
• InChIKey: KMRBGYPTEQPXNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62921596
• LogD (pH = 7.4): 1.4767454
• Log P: 1.5115985
• 摩尔折射率: 101.4406 cm^3
• 极化性: 38.662415 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7