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

• ChemBase编号: 369256
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(ccc1)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O4/c1-20-6-4-7-21(16-20)18-27-12-10-26(11-13-27)24(30)28(25(31)29(26)14-15-32-2)19-22-8-5-9-23(17-22)33-3/h4-9,16-17H,10-15,18-19H2,1-3H3
• InChIKey: CBGDAMWSWSMQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(3-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(3-methylbenzyl)-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): -0.13308264
• LogD (pH = 7.4): 1.507446
• Log P: 3.0098057
• 摩尔折射率: 128.1035 cm^3
• 极化性: 49.476982 Å^3
• 极化表面积: 62.32 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: 3.24
• LOG S: -3.51
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6