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

• ChemBase编号: 526764
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H35N3O5/c1-33-19-18-29-25(31)27(30(26(29)32)15-12-21-4-8-23(34-2)9-5-21)13-16-28(17-14-27)20-22-6-10-24(35-3)11-7-22/h4-11H,12-20H2,1-3H3
• InChIKey: PLNBQPOOQPHDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-methoxybenzyl)-3-(2-methoxyethyl)-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): -0.22513904
• LogD (pH = 7.4): 1.5305735
• Log P: 2.6273744
• 摩尔折射率: 134.2805 cm^3
• 极化性: 52.07942 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.23
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7