3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 784303
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H36N4O2/c1-4-32-28(35)33(26-20-23-9-5-6-10-24(23)21-26)27(34)29(32)15-18-31(19-16-29)17-7-8-22-11-13-25(14-12-22)30(2)3/h5-14,26H,4,15-21H2,1-3H3/b8-7+
• InChIKey: MNFIDWVZLPLJSN-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -6.59
• 极化表面积: 47.1 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2918521
• LogD (pH = 7.4): 3.1054463
• Log P: 4.1641154
• 摩尔折射率: 142.7862 cm^3
• 极化性: 53.96353 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6