2-cyclopropyl-9-[(1-ethyl-1H-pyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 603546
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nn(cc1)CC)CC2)C1CC1
• Canonical SMILES: CCn1ccc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C18H28N4O/c1-2-21-10-6-15(19-21)13-20-11-8-18(9-12-20)7-5-17(23)22(14-18)16-3-4-16/h6,10,16H,2-5,7-9,11-14H2,1H3
• InChIKey: BESJUNRTRCOHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(1-ethyl-1H-pyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(1-ethyl-1H-pyrazol-3-yl)methyl]-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): -0.8898002
• LogD (pH = 7.4): 0.7595504
• Log P: 1.1308904
• 摩尔折射率: 102.1038 cm^3
• 极化性: 35.224735 Å^3
• 极化表面积: 41.37 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: 0.8
• LOG S: -2.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4