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

• ChemBase编号: 564237
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c1-23-12-10-22(11-13-23)20(26)24(21(27)25(22)14-15-28-2)16-18-8-5-7-17-6-3-4-9-19(17)18/h3-9H,10-16H2,1-2H3
• InChIKey: LBOPJSXOSIRNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-methyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-methyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-methyl-3-(1-naphthylmethyl)-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): -1.0763756
• LogD (pH = 7.4): 0.6408004
• Log P: 1.9190593
• 摩尔折射率: 108.4367 cm^3
• 极化性: 43.10609 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4