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

• ChemBase编号: 818200
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(c(cc1)O)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H29N3O4/c1-15-11-16(3-4-18(15)24)12-22-13-17-19(14-22)27-20(25)23(17)6-2-5-21-7-9-26-10-8-21/h3-4,11,17,19,24H,2,5-10,12-14H2,1H3/t17-,19+/m0/s1
• InChIKey: NIFSTUSZQYATEV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(4-hydroxy-3-methylphenyl)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-[(4-hydroxy-3-methylphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(4-hydroxy-3-methylbenzyl)-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: 9.850512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0314897
• LogD (pH = 7.4): 1.4211142
• Log P: 1.6259167
• 摩尔折射率: 102.8981 cm^3
• 极化性: 40.110435 Å^3
• 极化表面积: 65.48 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: 1.02
• LOG S: -1.22
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6