(2S)-2,4-diamino-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)butanamide

• ChemBase编号: 522758
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)[C@@H](N)CCN
• Canonical SMILES: C=CCN(C(=O)[C@H](CCN)N)Cc1ccccc1C
• InChI: InChI=1S/C15H23N3O/c1-3-10-18(15(19)14(17)8-9-16)11-13-7-5-4-6-12(13)2/h3-7,14H,1,8-11,16-17H2,2H3/t14-/m0/s1
• InChIKey: DMBDLYMIDCCSTB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,4-diamino-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)butanamide
• IUPAC传统名: (2S)-2,4-diamino-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)butanamide
• 别名: (2S)-N-allyl-2,4-diamino-N-(2-methylbenzyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7952223
• LogD (pH = 7.4): -1.7184492
• Log P: 0.9370105
• 摩尔折射率: 78.996 cm^3
• 极化性: 30.86004 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.71
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 7