3-ethyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 475116
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)CN(C(=O)O2)CC
• InChI: InChI=1S/C17H28N4O2/c1-4-8-21-14(3)15(11-18-21)12-19-9-6-17(7-10-19)13-20(5-2)16(22)23-17/h11H,4-10,12-13H2,1-3H3
• InChIKey: ONJWKTVNRRJDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0858859
• LogD (pH = 7.4): 0.68069214
• Log P: 1.4034376
• 摩尔折射率: 101.9415 cm^3
• 极化性: 34.73424 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.0
• LOG S: -2.24
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5