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

• ChemBase编号: 521549
• 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(on3)C)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C21H23N5O4/c1-13-23-16(24-30-13)11-25(2)19(27)17-15-3-7-21(29-15)12-26(20(28)18(17)21)10-6-14-4-8-22-9-5-14/h3-5,7-9,15,17-18H,6,10-12H2,1-2H3/t15-,17?,18?,21-/m0/s1
• InChIKey: HNUYMXNYBPQVBO-NSUOALMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.373346
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3943883
• LogD (pH = 7.4): -0.27888742
• Log P: -0.2771388
• 摩尔折射率: 107.9579 cm^3
• 极化性: 40.608074 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: -0.11
• LOG S: -1.19
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6