(2R)-2-amino-4-methyl-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pentan-1-one

• ChemBase编号: 504848
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N1CCCN(CC1)c1ccncc1C)N)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)11-15(18)17(22)21-8-4-7-20(9-10-21)16-5-6-19-12-14(16)3/h5-6,12-13,15H,4,7-11,18H2,1-3H3/t15-/m1/s1
• InChIKey: UUFZIIJDGXNCNA-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pentan-1-one
• IUPAC传统名: (2R)-2-amino-4-methyl-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pentan-1-one
• 别名: ((1R)-3-methyl-1-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}butyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2500207
• LogD (pH = 7.4): -0.57464594
• Log P: 1.4097569
• 摩尔折射率: 90.0848 cm^3
• 极化性: 34.592663 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.02
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4