7-cyclopentyl-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 420372
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C1(=O)C2(CN(Cc3nc[nH]c3)CC2)CCCN1C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1c[nH]cn1)C1CCCC1
• InChI: InChI=1S/C17H26N4O/c22-16-17(6-3-8-21(16)15-4-1-2-5-15)7-9-20(12-17)11-14-10-18-13-19-14/h10,13,15H,1-9,11-12H2,(H,18,19)
• InChIKey: OZMWFKOYXICQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(1H-imidazol-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.908648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3773587
• LogD (pH = 7.4): 0.26095912
• Log P: 1.1842554
• 摩尔折射率: 86.0594 cm^3
• 极化性: 33.470818 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.25
• 极化表面积: 52.23 Å^2