3-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 702011
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(ncc(s1)CN1CC(CC1)(c1ccccc1)O)N1CCCC1
• Canonical SMILES: OC1(CCN(C1)Cc1cnc(s1)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C18H23N3OS/c22-18(15-6-2-1-3-7-15)8-11-20(14-18)13-16-12-19-17(23-16)21-9-4-5-10-21/h1-3,6-7,12,22H,4-5,8-11,13-14H2
• InChIKey: KRJUDMVQHFBWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-ol
• 别名: 3-phenyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.669475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.041240178
• LogD (pH = 7.4): 1.7146283
• Log P: 2.8103077
• 摩尔折射率: 94.3972 cm^3
• 极化性: 36.08343 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.39
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4