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

• ChemBase编号: 313961
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC1CCCC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CC1CCCC1
• InChI: InChI=1S/C21H32N4O2/c26-19-5-7-21(15-25(19)10-6-18-14-22-16-23-18)8-11-24(12-9-21)20(27)13-17-3-1-2-4-17/h14,16-17H,1-13,15H2,(H,22,23)
• InChIKey: IEDOZTNGAFGZBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29460847
• LogD (pH = 7.4): 1.0316241
• Log P: 1.0836298
• 摩尔折射率: 104.3423 cm^3
• 极化性: 40.528572 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5