2-cyclopentyl-8-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 502116
• 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)CN(CCn1nccc1C)CCC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)CCn1nccc1C
• InChI: InChI=1S/C20H32N4O/c1-17-8-11-21-24(17)14-13-22-12-4-9-20(15-22)10-7-19(25)23(16-20)18-5-2-3-6-18/h8,11,18H,2-7,9-10,12-16H2,1H3
• InChIKey: MYERKZMUABYWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[2-(5-methylpyrazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0460019
• LogD (pH = 7.4): 0.64353967
• Log P: 2.0144644
• 摩尔折射率: 111.5515 cm^3
• 极化性: 38.83154 Å^3
• 极化表面积: 41.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.15
• 极化表面积: 41.37 Å^2