2-(3-methoxypropyl)-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 683307
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)CCc2n[nH]c(n2)C)CCC1=O
• InChI: InChI=1S/C19H31N5O3/c1-15-20-16(22-21-15)4-5-17(25)23-11-8-19(9-12-23)7-6-18(26)24(14-19)10-3-13-27-2/h3-14H2,1-2H3,(H,20,21,22)
• InChIKey: COFHHQZKVFXIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24676302
• LogD (pH = 7.4): -0.25373825
• Log P: -0.24596651
• 摩尔折射率: 103.5645 cm^3
• 极化性: 39.186012 Å^3
• 极化表面积: 91.42 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: -0.23
• LOG S: -3.07
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7