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

• ChemBase编号: 362120
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(Cc1c(nn(c1)CCC)C)C2)C1CCCC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c1-3-8-21-10-14(13(2)19-21)9-20-11-16-17(12-20)24-18(23)22(16)15-6-4-5-7-15/h10,15-17H,3-9,11-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CQZMQUIYHUGRID-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-cyclopentyl-5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-cyclopentyl-5-[(3-methyl-1-propylpyrazol-4-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-cyclopentyl-5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.247617
• LogD (pH = 7.4): 2.289665
• Log P: 2.3492193
• 摩尔折射率: 103.0977 cm^3
• 极化性: 35.84771 Å^3
• 极化表面积: 50.6 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: 2.6
• LOG S: -2.55
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3