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

• ChemBase编号: 650302
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H24N4O2S/c16-14(21)13-10-22-15(17-13)19-7-11(12(8-19)9-20)6-18-4-2-1-3-5-18/h10-12,20H,1-9H2,(H2,16,21)/t11-,12-/m1/s1
• InChIKey: FWXBWEDUDMIZCV-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5920002
• LogD (pH = 7.4): -0.9621105
• Log P: 0.5654351
• 摩尔折射率: 87.8875 cm^3
• 极化性: 33.084408 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.06
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5