3-ethyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 636582
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(nc2c1ncc(C(=O)N1C[C@H]3[C@@H](C1)[C@H]1O[C@@H]3CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H21N5O2/c1-2-22-15-12(20-17(22)18)5-9(6-19-15)16(23)21-7-10-11(8-21)14-4-3-13(10)24-14/h5-6,10-11,13-14H,2-4,7-8H2,1H3,(H2,18,20)/t10-,11+,13+,14-
• InChIKey: ZHCKLRMYZMJTFU-VWUVDNNOSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(3aR*,4R*,7S*,7aS*)-octahydro-2H-4,7-epoxyisoindol-2-ylcarbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14002298
• LogD (pH = 7.4): 0.17516023
• Log P: 0.17562865
• 摩尔折射率: 88.9703 cm^3
• 极化性: 33.92845 Å^3
• 极化表面积: 86.27 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: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.9
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 2