7-cyclopentyl-2-(5-ethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 673196
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2[nH]c(cc2)CC)CC1
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H29N3O2/c1-2-15-8-9-17(21-15)18(24)22-13-11-20(14-22)10-5-12-23(19(20)25)16-6-3-4-7-16/h8-9,16,21H,2-7,10-14H2,1H3
• InChIKey: GRTSLPWOTKSEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(5-ethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(5-ethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.864523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2998161
• LogD (pH = 7.4): 2.299818
• Log P: 2.299818
• 摩尔折射率: 98.2659 cm^3
• 极化性: 37.445312 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.69
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3