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

• ChemBase编号: 473167
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1nc([nH]n1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H29N5O3/c1-4-5-13(2)23-12-18(26-17(23)25)8-10-22(11-9-18)16(24)7-6-15-19-14(3)20-21-15/h13H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: UUUANIHNXMZFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0911778
• LogD (pH = 7.4): 1.0842005
• Log P: 1.0919722
• 摩尔折射率: 98.0524 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6