1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 339129
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)CC(C)C
• InChI: InChI=1S/C30H39N3O3/c1-22(2)21-32-28(34)30(33(29(32)35)17-14-23-8-12-27(36-3)13-9-23)15-18-31(19-16-30)26-11-10-24-6-4-5-7-25(24)20-26/h4-9,12-13,22,26H,10-11,14-21H2,1-3H3
• InChIKey: JNSGOHRIFGVEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.55

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5175215
• LogD (pH = 7.4): 2.78194
• Log P: 4.9092097
• 摩尔折射率: 142.8538 cm^3
• 极化性: 55.35046 Å^3
• 极化表面积: 53.09 Å^2