N-cyclopentyl-6-{7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 524300
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c2c(nc(c1N1CC3(CN(CC3)C)CC1)NC1CCCC1)non2
• Canonical SMILES: CN1CCC2(C1)CCN(C2)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-23-8-6-17(10-23)7-9-24(11-17)16-15(18-12-4-2-3-5-12)19-13-14(20-16)22-25-21-13/h12H,2-11H2,1H3,(H,18,19,21)
• InChIKey: VTINSEOJCWOIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-{7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-{7-methyl-2,7-diazaspiro[4.4]nonan-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-(7-methyl-2,7-diazaspiro[4.4]non-2-yl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.556059
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3759085
• LogD (pH = 7.4): 0.2656035
• Log P: 1.7655853
• 摩尔折射率: 100.8098 cm^3
• 极化性: 35.46037 Å^3
• 极化表面积: 83.21 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: 6
• 质子供体: 1
• Log P: 4.19
• LOG S: -3.38
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3