9-(3-cyclopentylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 619030
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC1CCCC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CCC1CCCC1
• InChI: InChI=1S/C22H34N4O2/c27-20(6-5-18-3-1-2-4-18)25-13-10-22(11-14-25)9-7-21(28)26(16-22)12-8-19-15-23-17-24-19/h15,17-18H,1-14,16H2,(H,23,24)
• InChIKey: PTHRFMLTXKIDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-cyclopentylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-cyclopentylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-cyclopentylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 5.5): 0.7391774
• LogD (pH = 7.4): 1.4761927
• Log P: 1.5281986
• 摩尔折射率: 108.9433 cm^3
• 极化性: 42.367447 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1