3-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 408173
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-3-26-20(28)22(27(21(26)29)12-9-18-7-5-4-6-8-18)10-13-25(14-11-22)17-19-15-23-24(2)16-19/h4-8,15-16H,3,9-14,17H2,1-2H3
• InChIKey: LWANVUGUWIXMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7487907
• LogD (pH = 7.4): 1.0207939
• Log P: 1.7743604
• 摩尔折射率: 123.9626 cm^3
• 极化性: 43.075302 Å^3
• 极化表面积: 61.68 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: 1.57
• LOG S: -3.55
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5