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

• ChemBase编号: 559113
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nnc(o1)C)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nnc(o1)C)C)CC
• InChI: InChI=1S/C19H26N4O4/c1-5-12(6-2)23-10-19-8-7-13(27-19)15(16(19)18(23)25)17(24)22(4)9-14-21-20-11(3)26-14/h7-8,12-13,15-16H,5-6,9-10H2,1-4H3/t13-,15?,16?,19-/m0/s1
• InChIKey: BCDWNTXLMZYQFI-FGAHCWIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxo-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxo-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(1-ethylpropyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.353754
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4834898
• LogD (pH = 7.4): -0.4834897
• Log P: -0.4834897
• 摩尔折射率: 99.0884 cm^3
• 极化性: 37.439194 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: -2.31
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6