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

• ChemBase编号: 349868
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)OC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H33N3O4/c1-35-19-18-32-28(34)31(21-24-8-5-7-23-6-3-4-9-26(23)24)27(33)29(32)14-16-30(17-15-29)20-22-10-12-25(36-2)13-11-22/h3-13H,14-21H2,1-2H3
• InChIKey: FYXOZFDAWPDSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(4-methoxyphenyl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(4-methoxyphenyl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-methoxybenzyl)-1-(2-methoxyethyl)-3-(1-naphthylmethyl)-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): 0.6333486
• LogD (pH = 7.4): 2.3890612
• Log P: 3.485861
• 摩尔折射率: 139.5125 cm^3
• 极化性: 55.220673 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: 3.92
• LOG S: -3.87
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6