9-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 526151
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(nc(cs1)CO)N1CCC2(CN(C(=O)C(C2)c2ccccc2)C)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-22-14-20(11-17(18(22)25)15-5-3-2-4-6-15)7-9-23(10-8-20)19-21-16(12-24)13-26-19/h2-6,13,17,24H,7-12,14H2,1H3
• InChIKey: PHGTZWHADFFWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-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): 2.2995753
• LogD (pH = 7.4): 2.2997854
• Log P: 2.2997882
• 摩尔折射率: 103.2936 cm^3
• 极化性: 39.46194 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.71
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3