2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 538177
• 分子式: C18H26ClN5O2
• 平均质量: 379.88434
• 单一同位素质量: 379.17750278
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCc2nc(n[nH]2)Cl)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C18H26ClN5O2/c19-17-20-14(21-22-17)5-6-15(25)24-10-8-18(12-24)7-2-9-23(16(18)26)11-13-3-1-4-13/h13H,1-12H2,(H,20,21,22)
• InChIKey: GJVVDVDNIDBNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2642868
• LogD (pH = 7.4): 1.2223018
• Log P: 1.2648525
• 摩尔折射率: 100.5236 cm^3
• 极化性: 38.042664 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.88
• LOG S: -3.58
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5