2-[(4-chlorophenyl)methyl]-8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 524719
• 分子式: C19H22ClN3O2S
• 平均质量: 391.91488
• 单一同位素质量: 391.11212564
• SMILES: c1(nc(cs1)CO)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O2S/c20-15-3-1-14(2-4-15)10-23-13-19(9-17(23)25)5-7-22(8-6-19)18-21-16(11-24)12-26-18/h1-4,12,24H,5-11,13H2
• InChIKey: RJVLOIJSIUAVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.990338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5067341
• LogD (pH = 7.4): 2.5069442
• Log P: 2.506947
• 摩尔折射率: 103.4405 cm^3
• 极化性: 39.523678 Å^3
• 极化表面积: 56.67 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: 1.34
• LOG S: -3.2
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4