2-(1-methyl-1H-pyrazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 352389
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(cc4)C(C)C)CCC3)CC2)n(ncc1)C
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)20-7-5-19(6-8-20)15-26-13-4-10-23(16-26)11-14-27(17-23)22(28)21-9-12-24-25(21)3/h5-9,12,18H,4,10-11,13-17H2,1-3H3
• InChIKey: OFYKPSUEMNTYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazole-5-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): -0.012221692
• LogD (pH = 7.4): 1.6242468
• Log P: 3.136364
• 摩尔折射率: 125.2957 cm^3
• 极化性: 43.421494 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3