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

• ChemBase编号: 553273
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3)C(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C21H23N5O4/c1-13-23-16(24-30-13)6-9-25(2)19(27)17-15-5-7-21(29-15)12-26(20(28)18(17)21)11-14-4-3-8-22-10-14/h3-5,7-8,10,15,17-18H,6,9,11-12H2,1-2H3/t15-,17?,18?,21-/m0/s1
• InChIKey: KHRLOOKBIMPJCD-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-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-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-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-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-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: 16.355438
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4334946
• LogD (pH = 7.4): -0.36167488
• Log P: -0.36065802
• 摩尔折射率: 107.9023 cm^3
• 极化性: 40.60723 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: -0.43
• LOG S: -1.19
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6