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

• ChemBase编号: 461330
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1sc(c2[nH]ncc2)cc1)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)Cc1ccc(s1)c1[nH]ncc1
• InChI: InChI=1S/C18H22N4O2S/c23-18-22(12-3-1-2-4-12)15-10-21(11-16(15)24-18)9-13-5-6-17(25-13)14-7-8-19-20-14/h5-8,12,15-16H,1-4,9-11H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: SDYRKOIGBISASQ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.096298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0151805
• LogD (pH = 7.4): 2.4884279
• Log P: 2.6916566
• 摩尔折射率: 95.7053 cm^3
• 极化性: 38.242302 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.52
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4