8-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 579141
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12n(cnc2cc(C(=O)N2CCC3(OC(=O)NC3)CCC2)cn1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C16H19N5O3/c1-20-10-19-12-7-11(8-17-13(12)20)14(22)21-5-2-3-16(4-6-21)9-18-15(23)24-16/h7-8,10H,2-6,9H2,1H3,(H,18,23)
• InChIKey: BMEHPGBHAGQZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.771856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15055077
• LogD (pH = 7.4): -0.15012302
• Log P: -0.1501159
• 摩尔折射率: 85.5471 cm^3
• 极化性: 32.930447 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.02
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 1