1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 681778
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H36N4O/c1-19-7-5-8-22(15-19)16-28-13-6-11-25(17-28)12-14-29(18-25)24(30)10-9-23-20(2)26-27(4)21(23)3/h5,7-8,15H,6,9-14,16-18H2,1-4H3
• InChIKey: IKLPMBQMSIWNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 7-(3-methylbenzyl)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.018510355
• LogD (pH = 7.4): 1.5964124
• Log P: 3.2404406
• 摩尔折射率: 134.6622 cm^3
• 极化性: 47.160152 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -5.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5