2-[(3aS,6aR)-3-cyclopentyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 617262
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1c(cc3c(n1)CCC3)C(=O)N)C2)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H24N4O3/c20-17(24)13-8-11-4-3-7-14(11)21-18(13)22-9-15-16(10-22)26-19(25)23(15)12-5-1-2-6-12/h8,12,15-16H,1-7,9-10H2,(H2,20,24)/t15-,16+/m0/s1
• InChIKey: IRVOYEJIQBYSKL-JKSUJKDBSA-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]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3aS,6aR)-3-cyclopentyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(3aS*,6aR*)-3-cyclopentyl-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6808672
• LogD (pH = 7.4): 2.1741636
• Log P: 2.1863327
• 摩尔折射率: 95.9085 cm^3
• 极化性: 36.233463 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: 1.47
• LOG S: -3.05
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 3