7-cyclopentyl-2-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 473983
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc[nH]1)C1CCCC1
• InChI: InChI=1S/C18H25N3O2/c22-16(15-7-3-10-19-15)20-12-9-18(13-20)8-4-11-21(17(18)23)14-5-1-2-6-14/h3,7,10,14,19H,1-2,4-6,8-9,11-13H2
• InChIKey: LQPWRCIWLIBDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(1H-pyrrol-2-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.7593155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5777323
• LogD (pH = 7.4): 1.5777342
• Log P: 1.5777344
• 摩尔折射率: 88.5922 cm^3
• 极化性: 33.84632 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.95
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2