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

• ChemBase编号: 350132
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCCN2CCOCC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1)C
• InChI: InChI=1S/C19H29N5O4/c1-3-24-15(11-14(2)20-24)18(25)22-12-16-17(13-22)28-19(26)23(16)6-4-5-21-7-9-27-10-8-21/h11,16-17H,3-10,12-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: UNCXUBIULFOZEQ-DLBZAZTESA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6159133
• LogD (pH = 7.4): -0.47030404
• Log P: -0.3913044
• 摩尔折射率: 114.3261 cm^3
• 极化性: 39.46543 Å^3
• 极化表面积: 80.14 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: 0
• Log P: -1.69
• LOG S: -1.92
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6