2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 843888
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)Nc1nn(cc1)C)CC2)C1CCCC1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-23-11-7-17(22-23)21-18(26)14-24-12-9-20(10-13-24)8-6-19(27)25(15-20)16-4-2-3-5-16/h7,11,16H,2-6,8-10,12-15H2,1H3,(H,21,22,26)
• InChIKey: GQHHFAIFELKRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-(2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.108569205
• LogD (pH = 7.4): 1.2289954
• Log P: 1.3640175
• 摩尔折射率: 117.1422 cm^3
• 极化性: 40.125557 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4