(1R,4S)-1,7,7-trimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 793777
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H23N3O3/c1-12-6-5-9-22-13(10-20-14(12)22)11-21-15(23)19-8-7-18(4,17(19,2)3)25-16(19)24/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,23)/t18-,19+/m1/s1
• InChIKey: KJBCZOZTGGJXFL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-1,7,7-trimethyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.765227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0928055
• LogD (pH = 7.4): 1.8114474
• Log P: 1.8555304
• 摩尔折射率: 93.2769 cm^3
• 极化性: 35.839664 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3