2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 725719
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-12-14(17)13(19-18-12)10-20-7-5-16(11-20)4-3-6-21(15(16)22)8-9-23-2/h3-11H2,1-2H3,(H,18,19)
• InChIKey: UVLBFBPUYXVQKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4579232
• LogD (pH = 7.4): 0.26299545
• Log P: 0.77917606
• 摩尔折射率: 91.2183 cm^3
• 极化性: 34.91339 Å^3
• 极化表面积: 61.46 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: 1.39
• LOG S: -2.87
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5