2-[2-(1H-imidazol-4-yl)ethyl]-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 724721
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nonc1C)CN1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCN(CC2)Cc1nonc1C
• InChI: InChI=1S/C18H26N6O2/c1-14-16(22-26-21-14)11-23-8-5-18(6-9-23)4-2-17(25)24(12-18)7-3-15-10-19-13-20-15/h10,13H,2-9,11-12H2,1H3,(H,19,20)
• InChIKey: ZCEGBVYOOQHURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0427456
• LogD (pH = 7.4): -0.77175134
• Log P: -0.47463903
• 摩尔折射率: 97.9473 cm^3
• 极化性: 37.029984 Å^3
• 极化表面积: 91.15 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: 1
• Log P: -0.25
• LOG S: -2.9
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5