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

• ChemBase编号: 560159
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(cc2c(c1)CCC2)OC)C1CCCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C21H28N2O3/c1-25-19-10-15-6-4-5-14(15)9-16(19)11-22-12-18-20(13-22)26-21(24)23(18)17-7-2-3-8-17/h9-10,17-18,20H,2-8,11-13H2,1H3/t18-,20+/m0/s1
• InChIKey: OBARQCJHWCDRRA-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.520073
• LogD (pH = 7.4): 3.6787682
• Log P: 3.760673
• 摩尔折射率: 99.6746 cm^3
• 极化性: 38.98209 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.1
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3