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

• ChemBase编号: 469253
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1cn(nc1)C(C)C)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H29N5O3/c1-14(2)24-11-15(10-20-24)18(25)22-12-16-17(13-22)27-19(26)23(16)9-8-21-6-4-3-5-7-21/h10-11,14,16-17H,3-9,12-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: QTAHTURTSKBVPB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(piperidin-1-yl)ethyl]-5-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(1-isopropylpyrazole-4-carbonyl)-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-(2-piperidin-1-ylethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.743771
• LogD (pH = 7.4): 0.027433407
• Log P: 0.9828062
• 摩尔折射率: 112.478 cm^3
• 极化性: 38.811523 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.47
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5