7-cyclopentyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 535411
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(sc(nn1)CCC)N1CC2(C(=O)N(C3CCCC3)CCC2)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H28N4OS/c1-2-6-15-19-20-17(24-15)21-12-10-18(13-21)9-5-11-22(16(18)23)14-7-3-4-8-14/h14H,2-13H2,1H3
• InChIKey: RMZRVVXKOBGOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-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): 3.115346
• LogD (pH = 7.4): 3.1153657
• Log P: 3.115366
• 摩尔折射率: 97.9858 cm^3
• 极化性: 36.803814 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4