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

• ChemBase编号: 730309
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(nc[nH]1)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H27N5O3/c1-13-14(19-12-18-13)9-21-10-15-16(11-21)25-17(23)22(15)4-2-3-20-5-7-24-8-6-20/h12,15-16H,2-11H2,1H3,(H,18,19)/t15-,16+/m0/s1
• InChIKey: AAOJPFKMTMXNCB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(4-methyl-1H-imidazol-5-yl)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-[(5-methyl-3H-imidazol-4-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-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: 14.055619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9953403
• LogD (pH = 7.4): -0.80414826
• Log P: -0.6510381
• 摩尔折射率: 93.2998 cm^3
• 极化性: 36.347115 Å^3
• 极化表面积: 73.93 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: -0.62
• LOG S: -1.52
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6