(2S)-2,6-diamino-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}hexanamide

• ChemBase编号: 377948
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: C(=O)(N(CCSc1ccc(cc1)C)C)[C@@H](N)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)N(CCSc1ccc(cc1)C)C)N
• InChI: InChI=1S/C16H27N3OS/c1-13-6-8-14(9-7-13)21-12-11-19(2)16(20)15(18)5-3-4-10-17/h6-9,15H,3-5,10-12,17-18H2,1-2H3/t15-/m0/s1
• InChIKey: SQOQBPXMCONYLE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,6-diamino-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}hexanamide
• IUPAC传统名: (2S)-2,6-diamino-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}hexanamide
• 别名: (2S)-2,6-diamino-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}hexanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.0901527
• LogD (pH = 7.4): -2.0578613
• Log P: 1.6134715
• 摩尔折射率: 91.5174 cm^3
• 极化性: 35.981415 Å^3
• 极化表面积: 72.35 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: 2.16
• LOG S: -3.3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 9