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

• ChemBase编号: 645784
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1c(oc(n1)CN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1)C(C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C22H31N5O2/c1-17(2)21-25-24-19(29-21)15-26-13-9-22(10-14-26)8-6-20(28)27(16-22)12-7-18-5-3-4-11-23-18/h3-5,11,17H,6-10,12-16H2,1-2H3
• InChIKey: SLDPCEKTOVGABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-pyridin-2-ylethyl)-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): -0.5961787
• LogD (pH = 7.4): 0.871293
• Log P: 1.0456643
• 摩尔折射率: 112.2904 cm^3
• 极化性: 42.95911 Å^3
• 极化表面积: 75.36 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: 1.79
• LOG S: -2.33
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6