2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 559948
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(ncc(s1)CN1CC2(C(=O)N(CCC2)CCO)CC1)N(C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C16H26N4O2S/c1-18(2)15-17-10-13(23-15)11-19-7-5-16(12-19)4-3-6-20(8-9-21)14(16)22/h10,21H,3-9,11-12H2,1-2H3
• InChIKey: ICKIJJBMZWDHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4358366
• LogD (pH = 7.4): -0.83772236
• Log P: 0.7599757
• 摩尔折射率: 92.4003 cm^3
• 极化性: 35.11182 Å^3
• 极化表面积: 59.91 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: 1
• Log P: -0.43
• LOG S: -2.61
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5