3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 528598
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccccc1)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccccc1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H39N3O4/c1-23(10-11-24-8-5-4-6-9-24)30-19-16-29(17-20-30)27(33)31(28(34)32(29)18-7-21-35-2)22-25-12-14-26(36-3)15-13-25/h4-6,8-9,12-15,23H,7,10-11,16-22H2,1-3H3
• InChIKey: ZQGHPVIWCQMSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(4-phenylbutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(1-methyl-3-phenylpropyl)-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): 0.3085121
• LogD (pH = 7.4): 1.552939
• Log P: 3.706149
• 摩尔折射率: 141.7025 cm^3
• 极化性: 55.00433 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.42
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9