(1R,7S)-N-[(dimethyl-1,2-oxazol-4-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: 536373
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C12C(C(=O)N(Cc3c(onc3C)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H24N4O4/c1-13-16(14(2)30-24-13)11-25(3)20(27)18-17-6-7-22(29-17)12-26(21(28)19(18)22)10-15-5-4-8-23-9-15/h4-9,17-19H,10-12H2,1-3H3/t17-,18?,19?,22-/m0/s1
• InChIKey: BIXCEGBBKVOWQT-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-[(dimethyl-1,2-oxazol-4-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-[(dimethyl-1,2-oxazol-4-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-[(3,5-dimethylisoxazol-4-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: 16.349741
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34962583
• LogD (pH = 7.4): -0.27832094
• Log P: -0.2773108
• 摩尔折射率: 109.8186 cm^3
• 极化性: 41.366856 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.65
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5