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

• ChemBase编号: 825426
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)Nc1nn(cc1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C20H31N5O3/c1-23-9-5-17(22-23)21-18(26)14-24-10-7-20(8-11-24)6-4-19(27)25(15-20)13-16-3-2-12-28-16/h5,9,16H,2-4,6-8,10-15H2,1H3,(H,21,22,26)
• InChIKey: HFUCOHRWXUTFOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.393377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0446817
• LogD (pH = 7.4): 0.2928826
• Log P: 0.42790464
• 摩尔折射率: 118.9837 cm^3
• 极化性: 40.84082 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.36
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5