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

• ChemBase编号: 646239
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C12C(C(=O)N(Cc3ncc(cc3)CC)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)C
• InChI: InChI=1S/C24H26N4O3/c1-3-16-6-7-18(26-12-16)14-27(2)22(29)20-19-8-9-24(31-19)15-28(23(30)21(20)24)13-17-5-4-10-25-11-17/h4-12,19-21H,3,13-15H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: AXKRRPJOHHMJAZ-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347898
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72786295
• LogD (pH = 7.4): 0.84733874
• Log P: 0.8490018
• 摩尔折射率: 115.5985 cm^3
• 极化性: 44.515114 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.18
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6