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

• ChemBase编号: 516799
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(=O)C2(CN(Cc3oc(nn3)c3cnccc3)CC2)CCCN1C(C)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O2/c1-14(2)24-9-4-6-19(18(24)25)7-10-23(13-19)12-16-21-22-17(26-16)15-5-3-8-20-11-15/h3,5,8,11,14H,4,6-7,9-10,12-13H2,1-2H3
• InChIKey: HQIVSILLCLRHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-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-isopropyl-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-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): -2.1063817
• LogD (pH = 7.4): -0.3295881
• Log P: 0.5016386
• 摩尔折射率: 109.5783 cm^3
• 极化性: 38.204716 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.52
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4