7-methyl-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 826688
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc3[nH]ccc3cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N4O/c1-19-9-2-6-16(15(19)21)7-10-20(11-16)13-4-3-12-5-8-17-14(12)18-13/h3-5,8H,2,6-7,9-11H2,1H3,(H,17,18)
• InChIKey: WIGQNNFYILKPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3346878
• LogD (pH = 7.4): 1.8619269
• Log P: 1.8762078
• 摩尔折射率: 82.2952 cm^3
• 极化性: 31.432747 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.95
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1