3-(3,4-dimethyl-1H-pyrazol-5-yl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase编号: 626432
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C24H34N4O/c1-18-6-4-7-21(14-18)15-27-12-5-10-24(16-27)11-13-28(17-24)23(29)9-8-22-19(2)20(3)25-26-22/h4,6-7,14H,5,8-13,15-17H2,1-3H3,(H,25,26)
• InChIKey: XCFPAXMWBPFMJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.025975429
• LogD (pH = 7.4): 1.5507058
• Log P: 3.1947184
• 摩尔折射率: 119.3692 cm^3
• 极化性: 45.400066 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5