8-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 456275
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)C)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H35N3O5/c1-20-16-22(8-9-24(20)35-4)18-28-12-10-27(11-13-28)25(31)29(26(32)30(27)14-15-33-2)19-21-6-5-7-23(17-21)34-3/h5-9,16-17H,10-15,18-19H2,1-4H3
• InChIKey: JVFCQYDARYDBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(4-methoxy-3-methylbenzyl)-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): -0.09633383
• LogD (pH = 7.4): 1.6365032
• Log P: 2.8521345
• 摩尔折射率: 134.5667 cm^3
• 极化性: 52.001938 Å^3
• 极化表面积: 71.55 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: 3.16
• LOG S: -3.44
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6