2-(3-methoxypropyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 492198
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H29N5O3/c1-14-19-15(21-20-14)4-5-16(24)22-9-6-18(7-10-22)12-17(25)23(13-18)8-3-11-26-2/h3-13H2,1-2H3,(H,19,20,21)
• InChIKey: PUAGBXBRXBRRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-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): -0.6670026
• LogD (pH = 7.4): -0.6739775
• Log P: -0.6662057
• 摩尔折射率: 98.9635 cm^3
• 极化性: 37.353813 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: -0.46
• LOG S: -2.77
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7