8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 332434
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC3(N(C(=O)CC3)OC)CC2)ccc1
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-15-13-16(2)24(22-15)18-6-4-5-17(14-18)20(27)23-11-9-21(10-12-23)8-7-19(26)25(21)28-3/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: ZXVJUQDYBRSDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methoxy-1,8-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): 1.2422494
• LogD (pH = 7.4): 1.2435467
• Log P: 1.2435633
• 摩尔折射率: 106.8901 cm^3
• 极化性: 40.789192 Å^3
• 极化表面积: 67.67 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: 0.73
• LOG S: -2.61
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3