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

• ChemBase编号: 724719
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCn1nc(cc1C)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-20-13-18(25-17(20)24)7-10-21(11-8-18)16(23)6-5-9-22-15(3)12-14(2)19-22/h12H,4-11,13H2,1-3H3
• InChIKey: WLGKTUOBTDXFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-ethyl-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): 0.3550857
• LogD (pH = 7.4): 0.3581088
• Log P: 0.35814747
• 摩尔折射率: 105.8723 cm^3
• 极化性: 36.294487 Å^3
• 极化表面积: 67.67 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: 1.9
• LOG S: -3.36
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5