2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide

• ChemBase编号: 489601
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)Cc2n3c(nc2)c(ccc3)C)CC1
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H23N3O/c1-13-3-2-8-23-16(12-22-19(13)23)10-18(24)21-11-14-9-15-4-5-17(14)20(15)6-7-20/h2-5,8,12,14-15,17H,6-7,9-11H2,1H3,(H,21,24)/t14-,15-,17-/m1/s1
• InChIKey: OLQARHWQVRRJHG-BFYDXBDKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.672495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99459094
• LogD (pH = 7.4): 1.7375939
• Log P: 1.7888992
• 摩尔折射率: 95.6587 cm^3
• 极化性: 35.926388 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.67
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4