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

• ChemBase编号: 756811
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nnc(o1)C)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C22H24N4O4/c1-12-5-6-15(9-13(12)2)26-11-22-8-7-16(30-22)18(19(22)21(26)28)20(27)25(4)10-17-24-23-14(3)29-17/h5-9,16,18-19H,10-11H2,1-4H3/t16-,18?,19?,22-/m0/s1
• InChIKey: PUSUSNXRRREDMT-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3828837
• LogD (pH = 7.4): 0.38288292
• Log P: 0.3828838
• 摩尔折射率: 110.733 cm^3
• 极化性: 41.309998 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.09
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4