(3aS,6aR)-N-butyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase编号: 830453
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCCCC)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H27N3O5/c1-4-5-8-20-18(23)21-11-14-17(12-21)27-19(24)22(14)10-13-6-7-15(25-2)16(9-13)26-3/h6-7,9,14,17H,4-5,8,10-12H2,1-3H3,(H,20,23)/t14-,17+/m0/s1
• InChIKey: RQMKXKXUVOFLQM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-N-butyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-N-butyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-N-butyl-3-(3,4-dimethoxybenzyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.843383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6815381
• LogD (pH = 7.4): 1.6815382
• Log P: 1.6815382
• 摩尔折射率: 98.5616 cm^3
• 极化性: 38.471962 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.52
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3