3-methyl-7-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 543272
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CC2(OC(=O)N(C2)C)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C17H21N5O3/c1-20-10-17(25-16(20)24)7-9-22(11-17)14(23)6-5-13-19-12-4-3-8-18-15(12)21(13)2/h3-4,8H,5-7,9-11H2,1-2H3
• InChIKey: PHBAXUUNFNPFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21367069
• LogD (pH = 7.4): -0.21342087
• Log P: -0.21341768
• 摩尔折射率: 89.0116 cm^3
• 极化性: 34.966026 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.98
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3