(2R)-2-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide

• ChemBase编号: 776647
• 分子式: C12H22N2O3
• 平均质量: 242.31468
• 单一同位素质量: 242.16304257
• SMILES: C(=O)(N(CC1(CO)CCC1)C)[C@H](NC(=O)C)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)[C@H](NC(=O)C)C)C
• InChI: InChI=1S/C12H22N2O3/c1-9(13-10(2)16)11(17)14(3)7-12(8-15)5-4-6-12/h9,15H,4-8H2,1-3H3,(H,13,16)/t9-/m1/s1
• InChIKey: ZJUMKKXGEGTRHZ-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide
• IUPAC传统名: (2R)-2-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide
• 别名: N~2~-acetyl-N~1~-{[1-(hydroxymethyl)cyclobutyl]methyl}-N~1~-methyl-D-alaninamide

理论计算性质

JChem

• Acid pKa: 13.078033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79707956
• LogD (pH = 7.4): -0.7970804
• Log P: -0.79707956
• 摩尔折射率: 64.2725 cm^3
• 极化性: 25.179947 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: -0.84
• LOG S: -1.56
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5