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

• ChemBase编号: 389802
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCC1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O4/c1-28-14-13-25-21(27)24(16-17-5-3-8-19(15-17)29-2)20(26)22(25)9-11-23(12-10-22)18-6-4-7-18/h3,5,8,15,18H,4,6-7,9-14,16H2,1-2H3
• InChIKey: AEVWNPHGXNDGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclobutyl-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclobutyl-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclobutyl-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): -1.5815765
• LogD (pH = 7.4): -0.056864385
• Log P: 1.6820445
• 摩尔折射率: 110.2619 cm^3
• 极化性: 42.931713 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.57
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5