1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride

• ChemBase编号: 176814
• 分子式: C10H21ClN2O
• 平均质量: 220.73954
• 单一同位素质量: 220.13424098
• SMILES: C1CN(CC1CN)C(=O)C(C)(C)C.Cl
• Canonical SMILES: NCC1CCN(C1)C(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-10(2,3)9(13)12-5-4-8(6-11)7-12;/h8H,4-7,11H2,1-3H3;1H
• InChIKey: OHZJPXNKINSKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride
• IUPAC传统名: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride
• 别名: 1-[4-(Aminomethyl)-1-pyrrolidinyl]-2,2-dimethyl-1-propanone Hydrochloride; N-Pivaloyl-3-aminomethylpyrrolidine Hydrochloride

登记号

• PubChem SID: 164232724
• PubChem CID: 71751710

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5238705
• LogD (pH = 7.4): -1.8095897
• Log P: 0.48536685
• 摩尔折射率: 53.4617 cm^3
• 极化性: 21.152966 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P550685

1,3-Disubstituted pyrrolidine derivative.