2-[(3aS,6aR)-3-cyclopentyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 589163
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1c(C(=O)N)ccc(n1)C)C2)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C17H22N4O3/c1-10-6-7-12(15(18)22)16(19-10)20-8-13-14(9-20)24-17(23)21(13)11-4-2-3-5-11/h6-7,11,13-14H,2-5,8-9H2,1H3,(H2,18,22)/t13-,14+/m0/s1
• InChIKey: GKHWLGVWFKQXDC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aR)-3-cyclopentyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3aS,6aR)-3-cyclopentyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[(3aS*,6aR*)-3-cyclopentyl-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.994072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98153895
• LogD (pH = 7.4): 1.4259068
• Log P: 1.4361013
• 摩尔折射率: 88.0426 cm^3
• 极化性: 33.36207 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.29
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 3