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

• ChemBase编号: 748704
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: C12C(C(=O)N(Cc3oncc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(Cc1ccno1)C
• InChI: InChI=1S/C20H20N4O4/c1-23(11-14-5-8-22-28-14)18(25)16-15-4-6-20(27-15)12-24(19(26)17(16)20)10-13-3-2-7-21-9-13/h2-9,15-17H,10-12H2,1H3/t15-,16?,17?,20-/m0/s1
• InChIKey: ULRHQSOOCSFDCT-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-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-(isoxazol-5-ylmethyl)-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: 16.347153
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.76051396
• LogD (pH = 7.4): -0.68925077
• Log P: -0.6882411
• 摩尔折射率: 99.9549 cm^3
• 极化性: 37.855812 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: -0.66
• LOG S: -0.51
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5