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

• ChemBase编号: 549524
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C23H32N4O2/c1-25-15-20(14-24-25)7-8-22(28)27-12-10-23(18-27)9-4-11-26(17-23)16-19-5-3-6-21(13-19)29-2/h3,5-6,13-15H,4,7-12,16-18H2,1-2H3
• InChIKey: BSIFLRKZGYZVQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6797102
• LogD (pH = 7.4): 1.061707
• Log P: 2.2384164
• 摩尔折射率: 126.343 cm^3
• 极化性: 44.380215 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5