1-{[(3R,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 586134
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(nc(cs1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c24-13-17-12-23(11-16(17)10-22-8-6-18(25)7-9-22)20-21-19(14-26-20)15-4-2-1-3-5-15/h1-5,14,16-18,24-25H,6-13H2/t16-,17-/m1/s1
• InChIKey: IMJWDYQHDAZDSB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.103993
• LogD (pH = 7.4): 0.63320935
• Log P: 1.8297136
• 摩尔折射率: 105.5276 cm^3
• 极化性: 41.743908 Å^3
• 极化表面积: 59.83 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: 0.44
• LOG S: -1.29
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5