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

• ChemBase编号: 409990
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c(C(=O)N)cccn1)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H19ClN4O3/c20-13-4-1-3-12(9-13)6-8-24-15-10-23(11-16(15)27-19(24)26)18-14(17(21)25)5-2-7-22-18/h1-5,7,9,15-16H,6,8,10-11H2,(H2,21,25)/t15-,16+/m0/s1
• InChIKey: OPZYLDLONCKPEX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxamide
• 别名: 2-{(3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.686702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4560695
• LogD (pH = 7.4): 2.5656016
• Log P: 2.5672083
• 摩尔折射率: 101.2103 cm^3
• 极化性: 38.26676 Å^3
• 极化表面积: 88.76 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.42
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5