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

• ChemBase编号: 641450
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)CCCn1c(ncc1)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)CCCn1ccnc1C
• InChI: InChI=1S/C19H31N5O3/c1-16-20-4-9-23(16)7-2-6-22-14-17-18(15-22)27-19(25)24(17)8-3-5-21-10-12-26-13-11-21/h4,9,17-18H,2-3,5-8,10-15H2,1H3/t17-,18+/m0/s1
• InChIKey: IVKHTTVUMAASEH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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-(2-methylimidazol-1-yl)propyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1893125
• LogD (pH = 7.4): -0.87758577
• Log P: -0.2184611
• 摩尔折射率: 102.51 cm^3
• 极化性: 39.939262 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.2
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8