1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-[(4-methylphenyl)amino]propan-1-one

• ChemBase编号: 346362
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(C(=O)C(Nc2ccc(cc2)C)(C)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)C(Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C16H25N3O/c1-12-4-6-14(7-5-12)18-16(2,3)15(20)19-9-8-13(10-17)11-19/h4-7,13,18H,8-11,17H2,1-3H3
• InChIKey: ILOYQKLXGMBJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-[(4-methylphenyl)amino]propan-1-one
• IUPAC传统名: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-[(4-methylphenyl)amino]propan-1-one
• 别名: N-{2-[3-(aminomethyl)pyrrolidin-1-yl]-1,1-dimethyl-2-oxoethyl}-4-methylaniline

理论计算性质

JChem

• Acid pKa: 16.517063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6620008
• LogD (pH = 7.4): -0.94683284
• Log P: 1.3481349
• 摩尔折射率: 83.7004 cm^3
• 极化性: 31.816525 Å^3
• 极化表面积: 58.36 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: 2
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.41
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4