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

• ChemBase编号: 694253
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(=O)C2(CN(Cc3[nH]nc(c3)CC)CC2)CCCN1C1CCOCC1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-15-12-16(21-20-15)13-22-9-7-19(14-22)6-3-8-23(18(19)24)17-4-10-25-11-5-17/h12,17H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: UXKSIDQZQWDPRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9515556
• LogD (pH = 7.4): -0.19260381
• Log P: 0.8838289
• 摩尔折射率: 98.4724 cm^3
• 极化性: 37.765923 Å^3
• 极化表面积: 61.46 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: 1.13
• LOG S: -2.69
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4