8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 837272
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-22(16-27(2)26-18)17-29-12-10-25(11-13-29)23(31)30(24(32)28(25)3)15-19-8-9-20-6-4-5-7-21(20)14-19/h4-9,14,16H,10-13,15,17H2,1-3H3
• InChIKey: VPUBCAXRVKYGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(2-naphthylmethyl)-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): -0.48783794
• LogD (pH = 7.4): 1.2827057
• Log P: 2.2497382
• 摩尔折射率: 135.5007 cm^3
• 极化性: 48.653065 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.58
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4