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

• ChemBase编号: 336459
• 分子式: C22H24N4O5
• 平均质量: 424.44976
• 单一同位素质量: 424.17466989
• SMILES: C12C(C(=O)N(Cc3nnc(o3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C22H24N4O5/c1-13-23-24-17(30-13)11-25(2)20(27)18-16-7-8-22(31-16)12-26(21(28)19(18)22)10-14-5-4-6-15(9-14)29-3/h4-9,16,18-19H,10-12H2,1-3H3/t16-,18?,19?,22-/m0/s1
• InChIKey: VMHHCIBPGXJIOT-PJJFEIACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(3-methoxybenzyl)-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: 16.345297
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.73511565
• LogD (pH = 7.4): -0.7351156
• Log P: -0.7351156
• 摩尔折射率: 111.9488 cm^3
• 极化性: 42.18141 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6