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

• ChemBase编号: 442217
• 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(CC2)CCCc1ccccc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCCc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H35N3O4/c1-33-19-18-30-26(32)29(21-23-10-6-12-24(20-23)34-2)25(31)27(30)13-16-28(17-14-27)15-7-11-22-8-4-3-5-9-22/h3-6,8-10,12,20H,7,11,13-19,21H2,1-2H3
• InChIKey: AKGJFDVOOHROFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(3-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(3-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(3-phenylpropyl)-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): -0.11042662
• LogD (pH = 7.4): 1.2886933
• Log P: 3.2296143
• 摩尔折射率: 132.4183 cm^3
• 极化性: 51.321594 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8