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

• ChemBase编号: 848473
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1nc([nH]n1)C)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H31N5O2/c1-15-21-17(23-22-15)6-7-18(26)24-12-10-20(11-13-24)9-8-19(27)25(14-20)16-4-2-3-5-16/h16H,2-14H2,1H3,(H,21,22,23)
• InChIKey: KEXKNDJGCXRTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-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-cyclopentyl-9-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0755094
• LogD (pH = 7.4): 1.0685344
• Log P: 1.0763062
• 摩尔折射率: 104.0688 cm^3
• 极化性: 39.581074 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: 1.04
• LOG S: -2.81
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4