(2R)-2-amino-1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-3-(ethylsulfanyl)propan-1-one

• ChemBase编号: 619290
• 分子式: C13H27N3OS
• 平均质量: 273.43798
• 单一同位素质量: 273.1874835
• SMILES: N1(C(=O)[C@@H](N)CSCC)CC(N(CC1)CC)(C)C
• Canonical SMILES: CCSC[C@@H](C(=O)N1CCN(C(C1)(C)C)CC)N
• InChI: InChI=1S/C13H27N3OS/c1-5-16-8-7-15(10-13(16,3)4)12(17)11(14)9-18-6-2/h11H,5-10,14H2,1-4H3/t11-/m0/s1
• InChIKey: KJJZTJMJCXZDGX-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-3-(ethylsulfanyl)propan-1-one
• IUPAC传统名: (2R)-2-amino-1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-3-(ethylsulfanyl)propan-1-one
• 别名: (2R)-1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-3-(ethylthio)-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.682311
• LogD (pH = 7.4): -0.43738562
• Log P: 0.6513686
• 摩尔折射率: 79.1437 cm^3
• 极化性: 31.26784 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.23
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5