7-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 681833
• 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)NC2)CCC1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C17H21N5O3/c1-21-13(20-12-4-2-8-18-15(12)21)5-6-14(23)22-9-3-7-17(11-22)10-19-16(24)25-17/h2,4,8H,3,5-7,9-11H2,1H3,(H,19,24)
• InChIKey: LHEGBENWFINHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.930948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08001582
• LogD (pH = 7.4): 0.080264606
• Log P: 0.08026893
• 摩尔折射率: 88.7595 cm^3
• 极化性: 34.966026 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 0.58
• LOG S: -2.2
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3