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

• ChemBase编号: 661358
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(nn(c1C)CCC(=O)N1CCC2(OC(=O)N(C2)CC)CC1)C)C(=O)C
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H28N4O4/c1-5-21-12-19(27-18(21)26)7-10-22(11-8-19)16(25)6-9-23-14(3)17(15(4)24)13(2)20-23/h5-12H2,1-4H3
• InChIKey: XKWCUKYGALOOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37349534
• LogD (pH = 7.4): -0.37287417
• Log P: -0.3728662
• 摩尔折射率: 111.5201 cm^3
• 极化性: 38.22935 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.27
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5