7-(cyclobutylmethyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 669930
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2oc(nn2)c2cnccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nnc(o1)c1cccnc1)CC1CCC1
• InChI: InChI=1S/C21H27N5O2/c27-20-21(7-3-10-26(20)13-16-4-1-5-16)8-11-25(15-21)14-18-23-24-19(28-18)17-6-2-9-22-12-17/h2,6,9,12,16H,1,3-5,7-8,10-11,13-15H2
• InChIKey: MONKRQRIRFZLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.689024
• LogD (pH = 7.4): 0.08813128
• Log P: 0.95340157
• 摩尔折射率: 116.9539 cm^3
• 极化性: 41.15818 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 1.44
• LOG S: -3.21
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5