7-cyclohexyl-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 783534
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(nc(cs1)CO)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C18H27N3O2S/c22-11-14-12-24-17(19-14)20-10-8-18(13-20)7-4-9-21(16(18)23)15-5-2-1-3-6-15/h12,15,22H,1-11,13H2
• InChIKey: GLJZBUSRRKXGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.9900055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4894223
• LogD (pH = 7.4): 2.4896314
• Log P: 2.4896343
• 摩尔折射率: 95.0891 cm^3
• 极化性: 36.5296 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: 1.25
• LOG S: -2.82
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3