2-amino-4-methanesulfonyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide dihydrochloride

• ChemBase编号: 246645
• 分子式: C12H21Cl2N3O3S
• 平均质量: 358.28444
• 单一同位素质量: 357.06806791
• SMILES: S(=O)(=O)(CCC(C(=O)N(Cc1cnccc1)C)N)C.Cl.Cl
• Canonical SMILES: O=C(N(Cc1cccnc1)C)C(CCS(=O)(=O)C)N.Cl.Cl
• InChI: InChI=1S/C12H19N3O3S.2ClH/c1-15(9-10-4-3-6-14-8-10)12(16)11(13)5-7-19(2,17)18;;/h3-4,6,8,11H,5,7,9,13H2,1-2H3;2*1H
• InChIKey: IIQMIBOMAQMHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methanesulfonyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide dihydrochloride
• IUPAC传统名: 2-amino-4-methanesulfonyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide dihydrochloride
• 别名: 2-amino-4-methanesulfonyl-N-methyl-N-(pyridin-3-ylmethyl)butanamide dihydrochloride

登记号

• PubChem SID: 164302555
• PubChem CID: 71758041

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.172475
• LogD (pH = 7.4): -2.4587324
• Log P: -2.0486567
• 摩尔折射率: 73.1664 cm^3
• 极化性: 29.261303 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.851

产品相关信息

• 纯度: 95%