1-[(1-hydroxycyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 772736
• 分子式: C12H19NO4
• 平均质量: 241.28356
• 单一同位素质量: 241.13140809
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC1(O)CCCCC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CC1(O)CCCCC1
• InChI: InChI=1S/C12H19NO4/c14-10-6-9(11(15)16)7-13(10)8-12(17)4-2-1-3-5-12/h9,17H,1-8H2,(H,15,16)
• InChIKey: BKCWINIGIBOBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(1-hydroxycyclohexyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.379029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0953102
• LogD (pH = 7.4): -2.8484247
• Log P: 0.055655975
• 摩尔折射率: 60.4366 cm^3
• 极化性: 23.80365 Å^3
• 极化表面积: 77.84 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: 2
• Log P: 1.39
• LOG S: -2.15
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3