1-(2-methoxyethyl)-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 547714
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)CCc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c1-30-15-6-9-25-21-24(10-11-26(25)30)22-31-17-13-29(14-18-31)27(34)32(28(35)33(29)19-20-36-2)16-12-23-7-4-3-5-8-23/h3-5,7-8,10-11,21H,6,9,12-20,22H2,1-2H3
• InChIKey: GSAOQGKSQFUWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-3-(2-phenylethyl)-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): 0.38884655
• LogD (pH = 7.4): 2.063336
• Log P: 3.535218
• 摩尔折射率: 143.6933 cm^3
• 极化性: 54.736794 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.21
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7