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

• ChemBase编号: 842360
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nn(cc1)CC)CC2)C1CCCC1
• Canonical SMILES: CCn1ccc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-2-23-12-8-17(21-23)15-22-13-10-20(11-14-22)9-7-19(25)24(16-20)18-5-3-4-6-18/h8,12,18H,2-7,9-11,13-16H2,1H3
• InChIKey: BHNNDEGTUBERBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(1-ethyl-1H-pyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(1-ethylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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): -6.633232E-4
• LogD (pH = 7.4): 1.6486877
• Log P: 2.0200276
• 摩尔折射率: 111.3058 cm^3
• 极化性: 38.90738 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: 1.93
• LOG S: -3.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4