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

• ChemBase编号: 401556
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nc(on1)C1CCC1)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1noc(n1)C1CCC1)C)CC
• InChI: InChI=1S/C22H30N4O4/c1-4-14(5-2)26-12-22-10-9-15(29-22)17(18(22)21(26)28)20(27)25(3)11-16-23-19(30-24-16)13-7-6-8-13/h9-10,13-15,17-18H,4-8,11-12H2,1-3H3/t15-,17?,18?,22-/m0/s1
• InChIKey: IRIZEFWUBINFQZ-FKSFLZPCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354424
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8386207
• LogD (pH = 7.4): 1.8386208
• Log P: 1.8386208
• 摩尔折射率: 110.9628 cm^3
• 极化性: 42.214943 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7