1-(2-methoxyethyl)-8-[1-(3-methoxyphenyl)propan-2-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 348917
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cc(OC)ccc1)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(Cc1cccc(c1)OC)C)Cc1cccnc1
• InChI: InChI=1S/C26H34N4O4/c1-20(16-21-6-4-8-23(17-21)34-3)28-12-9-26(10-13-28)24(31)29(19-22-7-5-11-27-18-22)25(32)30(26)14-15-33-2/h4-8,11,17-18,20H,9-10,12-16,19H2,1-3H3
• InChIKey: BFPOAZGMJXVARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[1-(3-methoxyphenyl)propan-2-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[1-(3-methoxyphenyl)propan-2-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[2-(3-methoxyphenyl)-1-methylethyl]-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3078719
• LogD (pH = 7.4): 0.3375802
• Log P: 1.9839482
• 摩尔折射率: 130.0792 cm^3
• 极化性: 50.42833 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.89
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7