N-[(8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 494279
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(N2CCC3(OC(CNC(=O)C)CC3)CC2)ccc2c1[nH]cc2
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H24N4O2/c1-13(23)20-12-15-4-6-18(24-15)7-10-22(11-8-18)16-3-2-14-5-9-19-17(14)21-16/h2-3,5,9,15H,4,6-8,10-12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: PPDKSERDDNWTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.283051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7492781
• LogD (pH = 7.4): 1.2821118
• Log P: 1.2966809
• 摩尔折射率: 92.6522 cm^3
• 极化性: 35.810745 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.93
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3