8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 480651
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1c(onc1CN1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1)C1CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-28-18-4-2-3-16(11-18)13-26-15-22(12-20(26)27)7-9-25(10-8-22)14-19-23-21(29-24-19)17-5-6-17/h2-4,11,17H,5-10,12-15H2,1H3
• InChIKey: VIULMNRLYHIVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.427248
• LogD (pH = 7.4): 2.170766
• Log P: 2.1966922
• 摩尔折射率: 110.2043 cm^3
• 极化性: 41.97192 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 1.53
• LOG S: -3.4
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6