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

• ChemBase编号: 785220
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(c(cc1)C)C)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N2O2/c1-13-7-8-15(9-14(13)2)10-20-11-17-18(12-20)23-19(22)21(17)16-5-3-4-6-16/h7-9,16-18H,3-6,10-12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: LARQJSQDOIBXPC-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2023282
• LogD (pH = 7.4): 3.7114332
• Log P: 3.9375014
• 摩尔折射率: 90.4126 cm^3
• 极化性: 35.35112 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3