2-[2-(aminomethyl)morpholin-4-yl]-N-cyclopentyl-2-oxoacetamide

• ChemBase编号: 743153
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: N1(C(=O)C(=O)NC2CCCC2)CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C12H21N3O3/c13-7-10-8-15(5-6-18-10)12(17)11(16)14-9-3-1-2-4-9/h9-10H,1-8,13H2,(H,14,16)
• InChIKey: GCTLDQSPZYLNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)morpholin-4-yl]-N-cyclopentyl-2-oxoacetamide
• IUPAC传统名: 2-[2-(aminomethyl)morpholin-4-yl]-N-cyclopentyl-2-oxoacetamide
• 别名: 2-[2-(aminomethyl)morpholin-4-yl]-N-cyclopentyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.028594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7238636
• LogD (pH = 7.4): -2.4429603
• Log P: -0.8076239
• 摩尔折射率: 65.8808 cm^3
• 极化性: 26.064352 Å^3
• 极化表面积: 84.66 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: -1.3
• LOG S: -1.26
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3