8-methyl-2-propyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 411607
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: N1(C(C(=O)NCCCn2ncnc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCCn1cncn1)CCN(CC2)C
• InChI: InChI=1S/C18H32N6O/c1-3-8-23-13-18(5-10-22(2)11-6-18)12-16(23)17(25)20-7-4-9-24-15-19-14-21-24/h14-16H,3-13H2,1-2H3,(H,20,25)
• InChIKey: WCIAOGWBDOKFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-[3-(1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.332157
• LogD (pH = 7.4): -3.7336001
• Log P: 0.17106873
• 摩尔折射率: 111.777 cm^3
• 极化性: 38.52597 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.99
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7