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

• ChemBase编号: 841572
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCC3(CC(=O)NC3)CC2)ccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O2/c1-15-10-16(2)25(23-15)13-17-4-3-5-18(11-17)20(27)24-8-6-21(7-9-24)12-19(26)22-14-21/h3-5,10-11H,6-9,12-14H2,1-2H3,(H,22,26)
• InChIKey: FDVWSVRAIBVQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.162531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9680334
• LogD (pH = 7.4): 0.9707665
• Log P: 0.97080153
• 摩尔折射率: 115.8514 cm^3
• 极化性: 39.335228 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3