3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-1-one

• ChemBase编号: 573086
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C18H22N4O2/c1-21-16(20-13-3-2-8-19-18(13)21)6-7-17(23)22-9-11-12(10-22)15-5-4-14(11)24-15/h2-3,8,11-12,14-15H,4-7,9-10H2,1H3/t11-,12+,14+,15-
• InChIKey: JNJGWLHNEPMRLI-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• IUPAC传统名: 3-{3-methylimidazo[4,5-b]pyridin-2-yl}-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• 别名: (1R*,2R*,6S*,7S*)-4-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2535881
• LogD (pH = 7.4): 0.25383803
• Log P: 0.25384122
• 摩尔折射率: 88.1258 cm^3
• 极化性: 34.83075 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.91
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3