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

• ChemBase编号: 561003
• 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)Cc1c(CC)cccc1)CCCN1CCOCC1
• Canonical SMILES: CCc1ccccc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-17-6-3-4-7-18(17)14-23-15-19-20(16-23)27-21(25)24(19)9-5-8-22-10-12-26-13-11-22/h3-4,6-7,19-20H,2,5,8-16H2,1H3/t19-,20+/m0/s1
• InChIKey: PUUFEOZLEBPLNS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2-ethylphenyl)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-[(2-ethylphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2-ethylbenzyl)-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): -0.7899046
• LogD (pH = 7.4): 1.9702961
• Log P: 2.3740506
• 摩尔折射率: 105.5182 cm^3
• 极化性: 41.331604 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 2.29
• LOG S: -2.87
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7