1-[3-cyano-4-(morpholin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 511901
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(N2CCOCC2)cc1)C#N
• Canonical SMILES: N#Cc1cc(ccc1N1CCOCC1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C16H17N3O4/c17-9-11-7-13(19-10-12(16(21)22)8-15(19)20)1-2-14(11)18-3-5-23-6-4-18/h1-2,7,12H,3-6,8,10H2,(H,21,22)
• InChIKey: DZRKLMRTWXNWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-cyano-4-(morpholin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[3-cyano-4-(morpholin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(3-cyano-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0619485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9794946
• LogD (pH = 7.4): -3.0404449
• Log P: 0.4263168
• 摩尔折射率: 82.2428 cm^3
• 极化性: 30.899666 Å^3
• 极化表面积: 93.87 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 3