(2S)-2,6-diamino-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)hexanamide

• ChemBase编号: 555459
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)[C@@H](N)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)N(C(C)C)Cc1cccc(c1)C)N
• InChI: InChI=1S/C17H29N3O/c1-13(2)20(12-15-8-6-7-14(3)11-15)17(21)16(19)9-4-5-10-18/h6-8,11,13,16H,4-5,9-10,12,18-19H2,1-3H3/t16-/m0/s1
• InChIKey: VYNQOUKYGDYICC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,6-diamino-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)hexanamide
• IUPAC传统名: (2S)-2,6-diamino-N-isopropyl-N-[(3-methylphenyl)methyl]hexanamide
• 别名: (2S)-2,6-diamino-N-isopropyl-N-(3-methylbenzyl)hexanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7620046
• LogD (pH = 7.4): -1.7293718
• Log P: 1.941075
• 摩尔折射率: 88.2463 cm^3
• 极化性: 34.787266 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.93
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 8