7-(cyclobutylmethyl)-2-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 838057
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H28N4O2S/c1-2-5-15-16(26-21-20-15)17(24)23-11-9-19(13-23)8-4-10-22(18(19)25)12-14-6-3-7-14/h14H,2-13H2,1H3
• InChIKey: GQAKBAHDZQHYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4459434
• LogD (pH = 7.4): 2.445945
• Log P: 2.445945
• 摩尔折射率: 101.9872 cm^3
• 极化性: 38.572525 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5