7-cyclopentyl-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 863891
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCC4)CCC3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-6-17-16(13-21-22-17)18(25)23-12-10-20(14-23)9-5-11-24(19(20)26)15-7-3-4-8-15/h13,15H,2-12,14H2,1H3,(H,21,22)
• InChIKey: VRRMZAUKQRGBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(3-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.467642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.158356
• LogD (pH = 7.4): 2.158469
• Log P: 2.1585078
• 摩尔折射率: 101.4627 cm^3
• 极化性: 38.399147 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4