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

• ChemBase编号: 490650
• 分子式: C13H18ClN5O2
• 平均质量: 311.76732
• 单一同位素质量: 311.11490252
• SMILES: n1c(n[nH]c1CCC(=O)N1CC2(C(=O)NCCC2)CC1)Cl
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C13H18ClN5O2/c14-12-16-9(17-18-12)2-3-10(20)19-7-5-13(8-19)4-1-6-15-11(13)21/h1-8H2,(H,15,21)(H,16,17,18)
• InChIKey: KNOQVUKZTJCKCR-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]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.375555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.184534
• LogD (pH = 7.4): -0.22652039
• Log P: -0.18396951
• 摩尔折射率: 79.0839 cm^3
• 极化性: 29.620758 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.24
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3