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

• ChemBase编号: 316493
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2oc(nn2)c2cnccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C19H25N5O3/c1-26-11-10-24-8-3-5-19(18(24)25)6-9-23(14-19)13-16-21-22-17(27-16)15-4-2-7-20-12-15/h2,4,7,12H,3,5-6,8-11,13-14H2,1H3
• InChIKey: FICDOGZRNIHFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-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-(2-methoxyethyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9611442
• LogD (pH = 7.4): -1.1839898
• Log P: -0.3187199
• 摩尔折射率: 111.4544 cm^3
• 极化性: 38.91505 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.2
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6