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

• ChemBase编号: 729757
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C14H22N4O3S/c15-13(20)12-9-22-14(16-12)18-6-10(11(7-18)8-19)5-17-1-3-21-4-2-17/h9-11,19H,1-8H2,(H2,15,20)/t10-,11-/m1/s1
• InChIKey: XLSSQZBOBUKQOQ-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7852082
• LogD (pH = 7.4): -0.59318584
• Log P: -0.5034315
• 摩尔折射率: 84.82 cm^3
• 极化性: 31.991255 Å^3
• 极化表面积: 91.92 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: 2
• Log P: -2.61
• LOG S: -0.66
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5