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

• ChemBase编号: 492684
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1n(ccn1)CC)CCCN1CCOCC1
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-2-22-7-4-19-17(22)14-21-12-15-16(13-21)26-18(24)23(15)6-3-5-20-8-10-25-11-9-20/h4,7,15-16H,2-3,5-6,8-14H2,1H3/t15-,16+/m0/s1
• InChIKey: CPVVFHYTRDYEHI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-1H-imidazol-2-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-[(1-ethylimidazol-2-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-1H-imidazol-2-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8949348
• LogD (pH = 7.4): -0.14954989
• Log P: -0.04875891
• 摩尔折射率: 97.8031 cm^3
• 极化性: 38.17706 Å^3
• 极化表面积: 63.07 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: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.2
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 7