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

• ChemBase编号: 828103
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: C12C(C(=O)N(Cc3nc(no3)C)CC)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)Cc1onc(n1)C
• InChI: InChI=1S/C21H23N5O4/c1-3-25(11-16-23-13(2)24-30-16)19(27)17-15-6-7-21(29-15)12-26(20(28)18(17)21)10-14-5-4-8-22-9-14/h4-9,15,17-18H,3,10-12H2,1-2H3/t15-,17?,18?,21-/m0/s1
• InChIKey: IEMHLABCUZURPL-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)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-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)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-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)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: 16.340439
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27449086
• LogD (pH = 7.4): -0.20267116
• Log P: -0.20165429
• 摩尔折射率: 107.9515 cm^3
• 极化性: 40.606 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: -0.07
• LOG S: -1.19
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6