1-methyl-8-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 328815
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)Cn1nccc1C)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)Cn1nccc1C
• InChI: InChI=1S/C21H26N4O2/c1-16-8-11-22-25(16)15-19(26)24-12-9-21(10-13-24)14-18(20(27)23(21)2)17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3
• InChIKey: JTBVQKVQPXLRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-[2-(5-methylpyrazol-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-phenyl-1,8-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): 0.79999954
• LogD (pH = 7.4): 0.80031836
• Log P: 0.8003224
• 摩尔折射率: 114.988 cm^3
• 极化性: 39.710335 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3