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

• ChemBase编号: 834500
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CCc2nc([nH]n2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-14-20-16(22-21-14)7-8-17(25)23-12-10-19(13-23)9-4-11-24(18(19)26)15-5-2-3-6-15/h15H,2-13H2,1H3,(H,20,21,22)
• InChIKey: VZRDKMYQTUDQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-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): 1.1127309
• LogD (pH = 7.4): 1.1057566
• Log P: 1.1135285
• 摩尔折射率: 99.5196 cm^3
• 极化性: 37.74596 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.6
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4