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

• ChemBase编号: 783053
• 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)CC(C)C)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H31N3O3/c1-5-24-20(26)23(15-17-7-6-8-18(13-17)27-4)19(25)21(24)9-11-22(12-10-21)14-16(2)3/h6-8,13,16H,5,9-12,14-15H2,1-4H3
• InChIKey: HCMGQKKNFFTANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-isobutyl-3-(3-methoxybenzyl)-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): -0.96671623
• LogD (pH = 7.4): 0.31352678
• Log P: 2.419998
• 摩尔折射率: 105.899 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: -2.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3