2-{methyl[(4-methylphenyl)methyl]amino}-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]acetamide

• ChemBase编号: 328419
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(N[C@@H]1[C@H](NC(C)C)CC1)CN(Cc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C)CC(=O)N[C@H]1CC[C@H]1NC(C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)19-16-9-10-17(16)20-18(22)12-21(4)11-15-7-5-14(3)6-8-15/h5-8,13,16-17,19H,9-12H2,1-4H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: UOUMSLWXRYTMPK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methylphenyl)methyl]amino}-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]acetamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-2-{methyl[(4-methylphenyl)methyl]amino}acetamide
• 别名: N~1~-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-N~2~-methyl-N~2~-(4-methylbenzyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.84811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8158815
• LogD (pH = 7.4): -0.29098353
• Log P: 2.257092
• 摩尔折射率: 91.2186 cm^3
• 极化性: 35.896526 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.24
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7