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

• ChemBase编号: 539630
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)C
• InChI: InChI=1S/C19H27N3O3/c1-20-17(23)19(22(18(20)24)14-15-25-2)9-12-21(13-10-19)11-8-16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3
• InChIKey: NGMLIYVGPRLTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-(2-phenylethyl)-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): -2.035293
• LogD (pH = 7.4): -0.49793416
• Log P: 1.2182437
• 摩尔折射率: 96.7415 cm^3
• 极化性: 37.376472 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: 1.24
• LOG S: -2.85
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5