8-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 694957
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC3(OC(=O)N(C3)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H22N6O3/c1-3-23-13-12(20-15(23)18)8-11(9-19-13)14(24)22-6-4-17(5-7-22)10-21(2)16(25)26-17/h8-9H,3-7,10H2,1-2H3,(H2,18,20)
• InChIKey: XNVAUOWJDJXBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26727676
• LogD (pH = 7.4): -0.23213892
• Log P: -0.2316705
• 摩尔折射率: 94.7215 cm^3
• 极化性: 35.9115 Å^3
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -3.38
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 2