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

• ChemBase编号: 740936
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)CCc2nc([nH]n2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H29N5O3/c1-14-20-16(22-21-14)3-4-17(25)23-10-8-19(13-23)7-2-9-24(18(19)26)15-5-11-27-12-6-15/h15H,2-13H2,1H3,(H,20,21,22)
• InChIKey: ZQKLPTGDYSUVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-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): -0.24930198
• LogD (pH = 7.4): -0.2562758
• Log P: -0.24850404
• 摩尔折射率: 101.5819 cm^3
• 极化性: 38.469944 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.88
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4