(2S)-2-acetamido-N,4-dimethyl-N-(quinolin-5-ylmethyl)pentanamide

• ChemBase编号: 735772
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)([C@@H](NC(=O)C)CC(C)C)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N(Cc1cccc2c1cccn2)C)NC(=O)C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-18(21-14(3)23)19(24)22(4)12-15-7-5-9-17-16(15)8-6-10-20-17/h5-10,13,18H,11-12H2,1-4H3,(H,21,23)/t18-/m0/s1
• InChIKey: APKDHSVHDMADPY-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N,4-dimethyl-N-(quinolin-5-ylmethyl)pentanamide
• IUPAC传统名: (2S)-2-acetamido-N,4-dimethyl-N-(quinolin-5-ylmethyl)pentanamide
• 别名: N~2~-acetyl-N~1~-methyl-N~1~-(5-quinolinylmethyl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 13.010203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9986976
• LogD (pH = 7.4): 2.0165489
• Log P: 2.0167828
• 摩尔折射率: 93.7642 cm^3
• 极化性: 37.7812 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6