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

• ChemBase编号: 825345
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(Cn1nccc1)C)CC2)C1CCCC1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-17(15-24-12-4-11-22-24)20(27)23-13-9-21(10-14-23)8-7-19(26)25(16-21)18-5-2-3-6-18/h4,11-12,17-18H,2-3,5-10,13-16H2,1H3
• InChIKey: BTSYYGBTKJRXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[2-methyl-3-(pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-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): 1.538608
• LogD (pH = 7.4): 1.5387412
• Log P: 1.5387429
• 摩尔折射率: 115.5108 cm^3
• 极化性: 40.523315 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: 2.03
• LOG S: -3.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4