8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 417157
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C26H34N4O2/c1-25(2,3)20-28-16-12-26(13-17-28)23(31)29(19-22-10-7-14-27-18-22)24(32)30(26)15-11-21-8-5-4-6-9-21/h4-10,14,18H,11-13,15-17,19-20H2,1-3H3
• InChIKey: IENRBTWPBCMRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-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): -0.029094918
• LogD (pH = 7.4): 1.4152054
• Log P: 3.394324
• 摩尔折射率: 126.296 cm^3
• 极化性: 49.132336 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7