7-(2-hydroxyethyl)-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 327503
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(c(nns1)C(C)C)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C16H26N4O2S/c1-12(2)14-13(23-18-17-14)10-19-7-5-16(11-19)4-3-6-20(8-9-21)15(16)22/h12,21H,3-11H2,1-2H3
• InChIKey: HGEIDQKVPUVKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-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): -1.6472095
• LogD (pH = 7.4): 0.09366299
• Log P: 1.272519
• 摩尔折射率: 91.3809 cm^3
• 极化性: 34.898483 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.66
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5