2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 530389
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H24N4O3S/c16-14(22)13-9-23-15(17-13)19-6-10(11(7-19)8-20)5-18-3-1-12(21)2-4-18/h9-12,20-21H,1-8H2,(H2,16,22)/t10-,11-/m1/s1
• InChIKey: BXRBCKFGOMUXLB-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.148024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8095088
• LogD (pH = 7.4): -2.052037
• Log P: -0.96687144
• 摩尔折射率: 89.4698 cm^3
• 极化性: 33.74891 Å^3
• 极化表面积: 102.92 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: 5
• 质子供体: 3
• Log P: -2.8
• LOG S: -0.6
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 5