3-benzyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 668067
• 分子式: C30H37N5O2
• 平均质量: 499.64708
• 单一同位素质量: 499.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1C)CC)C)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C30H37N5O2/c1-4-35-24(3)27(23(2)31-35)22-32-19-16-30(17-20-32)28(36)33(21-26-13-9-6-10-14-26)29(37)34(30)18-15-25-11-7-5-8-12-25/h5-14H,4,15-22H2,1-3H3
• InChIKey: NXNNAKBYELCDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(1-ethyl-3,5-dimethyl-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): 0.95858604
• LogD (pH = 7.4): 2.7111657
• Log P: 3.829765
• 摩尔折射率: 158.3164 cm^3
• 极化性: 56.19155 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -6.18
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7