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

• ChemBase编号: 385654
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(C=C)ccc1)CCCN1CCOCC1
• Canonical SMILES: C=Cc1cccc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-17-5-3-6-18(13-17)14-23-15-19-20(16-23)27-21(25)24(19)8-4-7-22-9-11-26-12-10-22/h2-3,5-6,13,19-20H,1,4,7-12,14-16H2/t19-,20+/m0/s1
• InChIKey: MJUMGWSYXLHWMI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(3-ethenylphenyl)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-ethenylphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-5-(3-vinylbenzyl)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): -0.71627533
• LogD (pH = 7.4): 1.8834012
• Log P: 2.1527627
• 摩尔折射率: 105.5623 cm^3
• 极化性: 41.238853 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: 1.78
• LOG S: -2.42
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7