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

• ChemBase编号: 334970
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(c(cc1C)OC)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(C)c(cc1C)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H37N3O5/c1-20-16-25(36-5)21(2)15-23(20)19-29-11-9-28(10-12-29)26(32)30(27(33)31(28)13-14-34-3)18-22-7-6-8-24(17-22)35-4/h6-8,15-17H,9-14,18-19H2,1-5H3
• InChIKey: UXMYOPPUHZWQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-8-(4-methoxy-2,5-dimethylbenzyl)-1-(2-methoxyethyl)-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): 0.24936068
• LogD (pH = 7.4): 1.9076816
• Log P: 3.365556
• 摩尔折射率: 139.6079 cm^3
• 极化性: 53.76478 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: 3.61
• LOG S: -3.52
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6