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

• ChemBase编号: 658934
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [C@H]12[C@@H](C(=O)N(Cc3nc(on3)C(C)C)C)[C@H]3O[C@]1(CN(C2=O)CCC)C=C3
• Canonical SMILES: CCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)C=C2)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H26N4O4/c1-5-8-23-10-19-7-6-12(26-19)14(15(19)18(23)25)17(24)22(4)9-13-20-16(11(2)3)27-21-13/h6-7,11-12,14-15H,5,8-10H2,1-4H3/t12-,14-,15+,19-/m0/s1
• InChIKey: CTPJFBJSPOMHRT-FIIQBIKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N-methyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-propyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.375425
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9851123
• LogD (pH = 7.4): 0.9851123
• Log P: 0.9851123
• 摩尔折射率: 99.2212 cm^3
• 极化性: 37.438698 Å^3
• 极化表面积: 88.77 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: 1.14
• LOG S: -2.9
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6