7-(cyclohexylmethyl)-2-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 690332
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)Cn2nc(cc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCCCC1)Cn1ccc(n1)C
• InChI: InChI=1S/C21H32N4O2/c1-17-8-12-25(22-17)15-19(26)24-13-10-21(16-24)9-5-11-23(20(21)27)14-18-6-3-2-4-7-18/h8,12,18H,2-7,9-11,13-16H2,1H3
• InChIKey: ZBMJSBAJJFCIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.72

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7161742
• LogD (pH = 7.4): 1.71705
• Log P: 1.7170612
• 摩尔折射率: 115.611 cm^3
• 极化性: 40.44378 Å^3
• 极化表面积: 58.44 Å^2