(2R)-2-amino-N-cyclopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pentanamide

• ChemBase编号: 577602
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N(C(=O)[C@@H](CC(C)C)N)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: CC(C[C@H](C(=O)N(C1CC1)Cc1nccn1C)N)C
• InChI: InChI=1S/C14H24N4O/c1-10(2)8-12(15)14(19)18(11-4-5-11)9-13-16-6-7-17(13)3/h6-7,10-12H,4-5,8-9,15H2,1-3H3/t12-/m1/s1
• InChIKey: SMSNMKWUHPHENS-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-cyclopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pentanamide
• IUPAC传统名: (2R)-2-amino-N-cyclopropyl-4-methyl-N-[(1-methylimidazol-2-yl)methyl]pentanamide
• 别名: N~1~-cyclopropyl-N~1~-[(1-methyl-1H-imidazol-2-yl)methyl]-D-leucinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5391982
• LogD (pH = 7.4): -0.39292848
• Log P: 0.6842185
• 摩尔折射率: 74.7888 cm^3
• 极化性: 29.322971 Å^3
• 极化表面积: 64.15 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: 0.73
• LOG S: -1.75
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6