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

• ChemBase编号: 428164
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(c(cc1)C)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-4-5-18(12-17(16)2)13-23-14-19-20(15-23)27-21(25)24(19)7-3-6-22-8-10-26-11-9-22/h4-5,12,19-20H,3,6-11,13-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: YSWCAOPQJUOFFK-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52202505
• LogD (pH = 7.4): 2.1356177
• Log P: 2.4429035
• 摩尔折射率: 105.9584 cm^3
• 极化性: 41.25512 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.81
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6