(2R)-2-[({4-[1-(dimethylamino)ethyl]phenyl}methyl)amino]propanamide

• ChemBase编号: 672189
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: C(=O)([C@H](NCc1ccc(C(N(C)C)C)cc1)C)N
• Canonical SMILES: C[C@H](C(=O)N)NCc1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C14H23N3O/c1-10(14(15)18)16-9-12-5-7-13(8-6-12)11(2)17(3)4/h5-8,10-11,16H,9H2,1-4H3,(H2,15,18)/t10-,11?/m1/s1
• InChIKey: ZAFXEKGQBAXSGJ-NFJWQWPMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[({4-[1-(dimethylamino)ethyl]phenyl}methyl)amino]propanamide
• IUPAC传统名: (2R)-2-[({4-[1-(dimethylamino)ethyl]phenyl}methyl)amino]propanamide
• 别名: N~2~-{4-[1-(dimethylamino)ethyl]benzyl}-D-alaninamide

理论计算性质

JChem

• Acid pKa: 16.011162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.7422905
• LogD (pH = 7.4): -1.5354736
• Log P: 1.1293714
• 摩尔折射率: 74.6682 cm^3
• 极化性: 29.325464 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 0.8
• LOG S: -1.71
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6