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

• ChemBase编号: 322706
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O3/c1-20-7-9-21(10-8-20)18-27-15-11-25(12-16-27)23(30)28(19-22-6-3-4-13-26-22)24(31)29(25)14-5-17-32-2/h3-4,6-10,13H,5,11-12,14-19H2,1-2H3
• InChIKey: GETXRPJXQONWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[(4-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[(4-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-(4-methylbenzyl)-3-(2-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): -1.0051118
• LogD (pH = 7.4): 0.69146216
• Log P: 2.0912364
• 摩尔折射率: 123.8266 cm^3
• 极化性: 47.902554 Å^3
• 极化表面积: 65.98 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: 1.97
• LOG S: -3.66
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7