2-amino-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 437761
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: c1(c(nc(s1)N)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1sc(nc1C)N
• InChI: InChI=1S/C11H18N4O2S/c1-6-9(18-11(12)13-6)10(17)14-7-3-8(5-16)15(2)4-7/h7-8,16H,3-5H2,1-2H3,(H2,12,13)(H,14,17)/t7-,8+/m1/s1
• InChIKey: GQCJUAKIXGQJOJ-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.69
• LOG S: -1.89
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 70.339 cm^3
• 极化性: 26.406984 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.411398
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.733515
• LogD (pH = 7.4): -1.138828
• Log P: -0.83799994