7-cyclopentyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 658138
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C1(=O)C2(CN(Cc3c([nH]nc3C)C)CC2)CCCN1C1CCCC1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC2(C1)CCCN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C19H30N4O/c1-14-17(15(2)21-20-14)12-22-11-9-19(13-22)8-5-10-23(18(19)24)16-6-3-4-7-16/h16H,3-13H2,1-2H3,(H,20,21)
• InChIKey: STIAOOZQBQASGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.047308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4797887
• LogD (pH = 7.4): -0.07108149
• Log P: 1.856369
• 摩尔折射率: 97.0554 cm^3
• 极化性: 36.986866 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3