N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide dihydrochloride

• ChemBase编号: 243850
• 分子式: C10H17Cl2N3O2S
• 平均质量: 314.23188
• 单一同位素质量: 313.04185316
• SMILES: c1(C(=O)NC2[C@H](CNC2)OC)c(ncs1)C.Cl.Cl
• Canonical SMILES: CO[C@H]1CNCC1NC(=O)c1scnc1C.Cl.Cl
• InChI: InChI=1S/C10H15N3O2S.2ClH/c1-6-9(16-5-12-6)10(14)13-7-3-11-4-8(7)15-2;;/h5,7-8,11H,3-4H2,1-2H3,(H,13,14);2*1H/t7?,8-;;/m0../s1
• InChIKey: DIHGNOXEPDCEGY-AEUOCKLGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide dihydrochloride
• IUPAC传统名: N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide dihydrochloride
• 别名: N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide dihydrochloride

登记号

• MDL号: MFCD22628390
• PubChem SID: 164299760
• PubChem CID: 71757358

理论计算性质

• Acid pKa: 13.504348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6781397
• LogD (pH = 7.4): -2.6527448
• Log P: -0.4932052
• 摩尔折射率: 60.7564 cm^3
• 极化性: 23.493742 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.399

产品相关信息

• 纯度: 95%