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

• ChemBase编号: 515603
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C19H27N3O4/c1-20-17(23)19(22(18(20)24)11-12-25-2)7-9-21(10-8-19)14-15-5-4-6-16(13-15)26-3/h4-6,13H,7-12,14H2,1-3H3
• InChIKey: ZPQZBMAPOPHPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(3-methoxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(3-methoxyphenyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-methoxybenzyl)-1-(2-methoxyethyl)-3-methyl-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): -2.0837412
• LogD (pH = 7.4): -0.32860905
• Log P: 0.77191126
• 摩尔折射率: 98.4497 cm^3
• 极化性: 38.14311 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.29
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4