(2R)-2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpentanamide

• ChemBase编号: 545320
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1cccc2c1ccnc2)C)N)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)9-16(18)17(21)20(3)11-14-6-4-5-13-10-19-8-7-15(13)14/h4-8,10,12,16H,9,11,18H2,1-3H3/t16-/m1/s1
• InChIKey: NALLVUKGZLAKKO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpentanamide
• IUPAC传统名: (2R)-2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpentanamide
• 别名: N~1~-(isoquinolin-5-ylmethyl)-N~1~-methyl-D-leucinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97279894
• LogD (pH = 7.4): 0.75034434
• Log P: 1.8120857
• 摩尔折射率: 84.6924 cm^3
• 极化性: 34.44895 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.84
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5