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

• ChemBase编号: 856271
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: C12C(C(=O)N(Cc3n(cnn3)CC)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)C
• InChI: InChI=1S/C21H24N6O3/c1-3-26-13-23-24-16(26)11-25(2)19(28)17-15-6-7-21(30-15)12-27(20(29)18(17)21)10-14-5-4-8-22-9-14/h4-9,13,15,17-18H,3,10-12H2,1-2H3/t15-,17?,18?,21-/m0/s1
• InChIKey: YJCMKZONLVGDQX-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-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-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-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: 16.346012
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4704498
• LogD (pH = 7.4): -1.39907
• Log P: -1.3980589
• 摩尔折射率: 110.7787 cm^3
• 极化性: 41.397263 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -0.45
• LOG S: -0.77
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6