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

• ChemBase编号: 372179
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CSc2oc(nn2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C15H22N4O4S/c1-11-16-17-14(23-11)24-9-12(21)19-6-4-15(10-19)3-2-5-18(7-8-20)13(15)22/h20H,2-10H2,1H3
• InChIKey: BVOFULDZZBYCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.573909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5409169
• LogD (pH = 7.4): -1.5409167
• Log P: -1.5409167
• 摩尔折射率: 90.4095 cm^3
• 极化性: 34.117157 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.29
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5