methyl 3-ethyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 665204
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H22N4O3/c1-3-22-16-13(6-10(7-19-16)17(23)24-2)20-18(22)21-8-11-12(9-21)15-5-4-14(11)25-15/h6-7,11-12,14-15H,3-5,8-9H2,1-2H3/t11-,12+,14+,15-
• InChIKey: MJHYUGGWPQWLKA-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-ethyl-2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-ethyl-2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8176812
• LogD (pH = 7.4): 1.8180779
• Log P: 1.818083
• 摩尔折射率: 91.852 cm^3
• 极化性: 35.518723 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.92
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4