(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methyl-1H-imidazol-4-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 698362
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nc([nH]c1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H24N4O4/c1-12-20-7-14(21-12)9-22-10-15-18(11-22)27-19(24)23(15)8-13-4-5-16(25-2)17(6-13)26-3/h4-7,15,18H,8-11H2,1-3H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: GTVACLKBZWGCTB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methyl-1H-imidazol-4-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methyl-1H-imidazol-4-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-[(2-methyl-1H-imidazol-4-yl)methyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 13.442577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12512392
• LogD (pH = 7.4): 0.945049
• Log P: 1.051154
• 摩尔折射率: 98.3293 cm^3
• 极化性: 38.430565 Å^3
• 极化表面积: 79.92 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: 1
• Log P: 0.35
• LOG S: -2.52
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 6