7-methyl-2-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 747588
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2oc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C17H22N4O2/c1-20-9-2-6-17(16(20)22)7-10-21(12-17)11-13-3-4-15(23-13)14-5-8-18-19-14/h3-5,8H,2,6-7,9-12H2,1H3,(H,18,19)
• InChIKey: AXFACLKSMOWYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.291686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6550782
• LogD (pH = 7.4): -1.336133
• Log P: 0.40951875
• 摩尔折射率: 88.1831 cm^3
• 极化性: 34.642002 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.51
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3