[(3R,5R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 722247
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c(nc(s1)OC)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C17H27N3O3S/c1-12-15(24-17(18-12)23-2)16(22)20-9-13(7-14(10-20)11-21)8-19-5-3-4-6-19/h13-14,21H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: YYVATXZTFHORRO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.750939
• LogD (pH = 7.4): -1.4389697
• Log P: 0.62503135
• 摩尔折射率: 94.4631 cm^3
• 极化性: 36.24825 Å^3
• 极化表面积: 65.9 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: 1
• Log P: -0.07
• LOG S: -3.16
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5