N-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl](3,3,3-2H3)propanamide

• ChemBase编号: 160446
• 分子式: C10H15N3OS
• 平均质量: 225.3106
• 单一同位素质量: 225.09358312
• SMILES: C1[C@@H](CCc2c1sc(n2)N)NC(=O)CC
• Canonical SMILES: CCC(=O)N[C@@H]1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C10H15N3OS/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7/h6H,2-5H2,1H3,(H2,11,13)(H,12,14)/t6-/m1/s1
• InChIKey: VVPFOYOFGUBZRY-ZCFIWIBFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl](3,3,3-^2H₃)propanamide
• IUPAC传统名: N-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl](3,3,3-^2H₃)propanamide
• 别名: (R)-N-(2-Amino-4,5,6,7-tetrahydro-benzothiazol-6-yl)propionamide-d3; (+)-2-Amino-6-propionamido-d3-tetrahydrobenzothiazole

登记号

• PubChem SID: 162254581
• PubChem CID: 46780353

理论计算性质

• Acid pKa: 15.180358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93410337
• LogD (pH = 7.4): 0.97125816
• Log P: 0.9717544
• 摩尔折射率: 59.7907 cm^3
• 极化性: 22.648132 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol; Tetrahydrofuran
• 外观: Off-White- to Pale Yellow Solid

详细说明

Toronto Research Chemicals - A628157

An intermediate for the synthesis of labelled (R)-Pramipexole.

参考文献

• Schneider, C.S., et al.: J. Med. Chem., 30, 494 (1987)