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

• ChemBase编号: 477358
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H35N3O3/c1-32-16-15-28-25(31)29(23-17-21-9-5-6-10-22(21)18-23)24(30)26(28)11-13-27(14-12-26)19-20-7-3-2-4-8-20/h2-3,5-6,9-10,20,23H,4,7-8,11-19H2,1H3
• InChIKey: ADNDFONNIIQBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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): -0.38616782
• LogD (pH = 7.4): 0.5530155
• Log P: 3.070261
• 摩尔折射率: 126.5829 cm^3
• 极化性: 48.635612 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5