2-butyl-8-(1-ethyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 451726
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nn(cc1)CC)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccn(n2)CC)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-3-5-11-21-14-19(10-7-17(21)24)9-6-12-22(15-19)18(25)16-8-13-23(4-2)20-16/h8,13H,3-7,9-12,14-15H2,1-2H3
• InChIKey: STCURXDNHUMJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(1-ethyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(1-ethylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8061049
• LogD (pH = 7.4): 1.8061063
• Log P: 1.8061064
• 摩尔折射率: 109.0915 cm^3
• 极化性: 37.28756 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5