1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 673927
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28N4O3/c1-3-27-22(29)26(17-18-6-4-8-20(14-18)30-2)21(28)23(27)9-12-25(13-10-23)16-19-7-5-11-24-15-19/h4-8,11,14-15H,3,9-10,12-13,16-17H2,1-2H3
• InChIKey: ZQHXCNKWBKXFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94481516
• LogD (pH = 7.4): 0.82969487
• Log P: 1.6824955
• 摩尔折射率: 114.6105 cm^3
• 极化性: 44.281002 Å^3
• 极化表面积: 65.98 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: 1.55
• LOG S: -2.58
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4