(1S,4R)-4,7,7-trimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 665691
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@]12(OC(=O)[C@@](C1(C)C)(CC2)C)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(C(=O)O1)C)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C19H23N3O3/c1-12-6-5-7-14-21-13(11-22(12)14)10-20-15(23)19-9-8-18(4,16(24)25-19)17(19,2)3/h5-7,11H,8-10H2,1-4H3,(H,20,23)/t18-,19+/m0/s1
• InChIKey: YRYUFOYGTFBVCT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-4,7,7-trimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4R)-4,7,7-trimethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4R*)-4,7,7-trimethyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0825205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3700055
• LogD (pH = 7.4): 1.9213225
• Log P: 1.9370023
• 摩尔折射率: 92.7547 cm^3
• 极化性: 35.840153 Å^3
• 极化表面积: 72.7 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: 1.74
• LOG S: -3.47
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3