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

• ChemBase编号: 502199
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H33N3O4/c1-33-16-15-29-26(32)30(23-17-21-5-3-4-6-22(21)18-23)25(31)27(29)11-13-28(14-12-27)19-20-7-9-24(34-2)10-8-20/h3-10,23H,11-19H2,1-2H3
• InChIKey: USYPRXDBSFEDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(4-methoxybenzyl)-1-(2-methoxyethyl)-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): 0.03218863
• LogD (pH = 7.4): 1.7879013
• Log P: 2.8847013
• 摩尔折射率: 130.7971 cm^3
• 极化性: 50.66675 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5