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

• ChemBase编号: 771154
• 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(OC(=O)N(C3)CC)CC2)ccc1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-4-23-14-21(28-20(23)27)8-10-24(11-9-21)19(26)17-6-5-7-18(13-17)25-16(3)12-15(2)22-25/h5-7,12-13H,4,8-11,14H2,1-3H3
• InChIKey: SDPGUECBDUOOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-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): 1.6687176
• LogD (pH = 7.4): 1.670015
• Log P: 1.6700315
• 摩尔折射率: 107.0478 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: 2.03
• LOG S: -3.72
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3