2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 778504
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(nn(c1)CC)C)CN1CC2(C(=O)N(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C23H32N4O2/c1-4-27-16-20(18(2)24-27)15-25-12-10-23(17-25)9-6-11-26(22(23)28)14-19-7-5-8-21(13-19)29-3/h5,7-8,13,16H,4,6,9-12,14-15,17H2,1-3H3
• InChIKey: XMLWGJBGWOVTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9193773
• LogD (pH = 7.4): 0.5988782
• Log P: 2.3493917
• 摩尔折射率: 126.5329 cm^3
• 极化性: 44.29772 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: 2.38
• LOG S: -3.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4