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

• ChemBase编号: 408018
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H31N3O4/c1-4-10-22-11-8-21(9-12-22)19(25)23(20(26)24(21)13-14-27-2)16-17-6-5-7-18(15-17)28-3/h5-7,15H,4,8-14,16H2,1-3H3
• InChIKey: YFVRPLLJFKUNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-propyl-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): -1.6393502
• LogD (pH = 7.4): -0.15226962
• Log P: 1.6512417
• 摩尔折射率: 107.7223 cm^3
• 极化性: 41.816715 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4