7-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 678389
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-17(18(25)24(22(15)3)16-8-5-4-6-9-16)12-23-11-7-10-20(14-23)13-21(2)19(26)27-20/h4-6,8-9H,7,10-14H2,1-3H3
• InChIKey: DIJPFQLHMOCCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9439798
• LogD (pH = 7.4): 0.724
• Log P: 1.125136
• 摩尔折射率: 103.3211 cm^3
• 极化性: 39.45172 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 3