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

• ChemBase编号: 625114
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CSc2oc(nn2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CSc1nnc(o1)C
• InChI: InChI=1S/C18H26N4O3S/c1-13-19-20-17(25-13)26-11-15(23)22-9-7-18(12-22)6-3-8-21(16(18)24)10-14-4-2-5-14/h14H,2-12H2,1H3
• InChIKey: LQYARERZRSNXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-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-(cyclobutylmethyl)-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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: 18.702362
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37432998
• LogD (pH = 7.4): 0.3743313
• Log P: 0.37433133
• 摩尔折射率: 100.6602 cm^3
• 极化性: 38.21789 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5