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

• ChemBase编号: 766088
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)C)CCC(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)8-11-24-20(26)23(15-17-6-5-7-18(14-17)27-4)19(25)21(24)9-12-22(3)13-10-21/h5-7,14,16H,8-13,15H2,1-4H3
• InChIKey: LDYLKTSEWODQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-8-methyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-8-methyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-8-methyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5656308
• LogD (pH = 7.4): 1.1515449
• Log P: 2.4298048
• 摩尔折射率: 105.8284 cm^3
• 极化性: 41.112003 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.88
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4