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

• ChemBase编号: 317480
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCCN2CCOCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1cc([nH]n1)C(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C18H27N5O4/c1-2-13-10-14(20-19-13)17(24)22-11-15-16(12-22)27-18(25)23(15)5-3-4-21-6-8-26-9-7-21/h10,15-16H,2-9,11-12H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: NQYOGQGDJIQBJE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(3-ethyl-1H-pyrazole-5-carbonyl)-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-ethyl-2H-pyrazole-3-carbonyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-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: 9.781395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3958963
• LogD (pH = 7.4): -0.25200716
• Log P: -0.17125256
• 摩尔折射率: 98.9884 cm^3
• 极化性: 37.713352 Å^3
• 极化表面积: 91.0 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: -1.54
• LOG S: -1.95
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 6