8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 404240
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(cc(c1)C)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(C)cc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H35N3O4/c1-20-14-21(2)16-23(15-20)18-28-10-8-27(9-11-28)25(31)29(26(32)30(27)12-13-33-3)19-22-6-5-7-24(17-22)34-4/h5-7,14-17H,8-13,18-19H2,1-4H3
• InChIKey: YHGGUOJPZJRGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,5-dimethylbenzyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): 0.32282114
• LogD (pH = 7.4): 1.9167086
• Log P: 3.5232272
• 摩尔折射率: 133.1447 cm^3
• 极化性: 51.240704 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: 3.74
• LOG S: -3.94
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6