(2S)-2-({[bis(prop-2-en-1-yl)carbamoyl]methyl}amino)-3-methylbutanamide

• ChemBase编号: 571772
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: N([C@H](C(=O)N)C(C)C)CC(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN[C@H](C(=O)N)C(C)C)CC=C
• InChI: InChI=1S/C13H23N3O2/c1-5-7-16(8-6-2)11(17)9-15-12(10(3)4)13(14)18/h5-6,10,12,15H,1-2,7-9H2,3-4H3,(H2,14,18)/t12-/m0/s1
• InChIKey: CEBZSODQPHTTJW-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[bis(prop-2-en-1-yl)carbamoyl]methyl}amino)-3-methylbutanamide
• IUPAC传统名: (2S)-2-({[bis(prop-2-en-1-yl)carbamoyl]methyl}amino)-3-methylbutanamide
• 别名: (2S)-2-{[2-(diallylamino)-2-oxoethyl]amino}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 16.422863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7400349
• LogD (pH = 7.4): -0.02974042
• Log P: 0.51531416
• 摩尔折射率: 72.1153 cm^3
• 极化性: 28.13432 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.85
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 9