2-(cyclopropylmethyl)-9-(1-ethyl-1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 463681
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-2-23-10-6-16(20-23)18(25)21-11-8-19(9-12-21)7-5-17(24)22(14-19)13-15-3-4-15/h6,10,15H,2-5,7-9,11-14H2,1H3
• InChIKey: RFBJBDRUSRAZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(1-ethyl-1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(1-ethylpyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-2,9-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): 1.1068754
• LogD (pH = 7.4): 1.1068772
• Log P: 1.1068772
• 摩尔折射率: 107.3139 cm^3
• 极化性: 36.56623 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.19
• LOG S: -2.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4