8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 774470
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC2(OC(=O)N(CC(c3ccccc3)C)C2)CC1
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C22H28N4O4/c1-15(17-6-4-3-5-7-17)13-26-14-22(30-21(26)29)8-10-25(11-9-22)19(27)12-18-16(2)23-24-20(18)28/h3-7,15H,8-14H2,1-2H3,(H2,23,24,28)
• InChIKey: IFPDYJMQMCJEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.918901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55731916
• LogD (pH = 7.4): 0.45178407
• Log P: 0.5588727
• 摩尔折射率: 122.8055 cm^3
• 极化性: 42.856667 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 3.06
• LOG S: -4.82
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5