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

• ChemBase编号: 819655
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H28N4O2/c1-20-16(14-3-4-14)15(11-19-20)12-21-8-6-18(13-21)5-2-7-22(9-10-23)17(18)24/h11,14,23H,2-10,12-13H2,1H3
• InChIKey: DWOLXPQHCFWNOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0974267
• LogD (pH = 7.4): -1.668414
• Log P: 0.22764032
• 摩尔折射率: 104.7524 cm^3
• 极化性: 35.77675 Å^3
• 极化表面积: 61.6 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: 0.25
• LOG S: -3.15
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5