(1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 602023
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12C(C(=O)N(Cc3ncncc3)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(Cc1ccncn1)C
• InChI: InChI=1S/C20H26N4O3/c1-19(2,3)10-24-11-20-7-5-14(27-20)15(16(20)18(24)26)17(25)23(4)9-13-6-8-21-12-22-13/h5-8,12,14-16H,9-11H2,1-4H3/t14-,15?,16?,20-/m0/s1
• InChIKey: WPEQKILRMQQNCG-LJRKYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-N-methyl-1-oxo-N-(pyrimidin-4-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.374569
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30065414
• LogD (pH = 7.4): 0.3006769
• Log P: 0.3006772
• 摩尔折射率: 100.4641 cm^3
• 极化性: 38.71252 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.64
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5