8-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 317428
• 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(CC2)Cc1cc(c(cc1)OC)OC)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)OC)OC)C(C)C
• InChI: InChI=1S/C28H37N3O5/c1-20(2)31-26(32)28(30(27(31)33)15-12-21-6-9-23(34-3)10-7-21)13-16-29(17-14-28)19-22-8-11-24(35-4)25(18-22)36-5/h6-11,18,20H,12-17,19H2,1-5H3
• InChIKey: UVQKMIATXJSUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-dimethoxyphenyl)methyl]-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-dimethoxybenzyl)-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-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): 0.65360683
• LogD (pH = 7.4): 2.4277413
• Log P: 3.2900615
• 摩尔折射率: 138.8676 cm^3
• 极化性: 53.90398 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: 3.34
• LOG S: -4.16
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5