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

• ChemBase编号: 726285
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H35N3O4/c1-5-18(2)24-14-11-23(12-15-24)21(27)25(16-17-29-3)22(28)26(23)13-10-19-6-8-20(30-4)9-7-19/h6-9,18H,5,10-17H2,1-4H3
• InChIKey: BZXRACFSTQHZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0133606
• LogD (pH = 7.4): 0.3153759
• Log P: 2.356478
• 摩尔折射率: 116.8961 cm^3
• 极化性: 45.49543 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.33
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6