2-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 668653
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C19H28N4O3/c1-13-15(16(21-20-13)14-4-5-14)17(24)23-9-7-19(12-23)6-3-8-22(18(19)25)10-11-26-2/h14H,3-12H2,1-2H3,(H,20,21)
• InChIKey: ZRWOVVVERNFVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.857176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2345579
• LogD (pH = 7.4): 0.23503551
• Log P: 0.23505658
• 摩尔折射率: 99.2082 cm^3
• 极化性: 37.206223 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5