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

• ChemBase编号: 390553
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C(=O)c1ccc(cc1)CO)C2)CCCN1CCOCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C20H27N3O5/c24-14-15-2-4-16(5-3-15)19(25)22-12-17-18(13-22)28-20(26)23(17)7-1-6-21-8-10-27-11-9-21/h2-5,17-18,24H,1,6-14H2/t17-,18+/m0/s1
• InChIKey: RDZQHGNWHIUXSX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2191905
• LogD (pH = 7.4): -0.0736917
• Log P: 0.0053065335
• 摩尔折射率: 103.021 cm^3
• 极化性: 39.710896 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.97
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6