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

• ChemBase编号: 317180
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C12C(C(=O)N(Cc3nnc(o3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: Cc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C22H24N4O4/c1-13-5-4-6-15(9-13)10-26-12-22-8-7-16(30-22)18(19(22)21(26)28)20(27)25(3)11-17-24-23-14(2)29-17/h4-9,16,18-19H,10-12H2,1-3H3/t16-,18?,19?,22-/m0/s1
• InChIKey: IBVCOACSJJTBTF-PJJFEIACSA-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]-3-[(3-methylphenyl)methyl]-4-oxo-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]-3-[(3-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-2-(3-methylbenzyl)-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: 16.345304
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06402301
• LogD (pH = 7.4): -0.06402294
• Log P: -0.06402294
• 摩尔折射率: 110.5268 cm^3
• 极化性: 41.394234 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: 1.35
• LOG S: -2.87
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5