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

• ChemBase编号: 779959
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H27N3O3/c1-21-18(24)20(23(19(21)25)11-12-26-2)7-9-22(10-8-20)17-13-15-5-3-4-6-16(15)14-17/h3-6,17H,7-14H2,1-2H3
• InChIKey: XWNQPAIFJKEOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-3-methyl-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): -2.021698
• LogD (pH = 7.4): -0.6216487
• Log P: 1.3178993
• 摩尔折射率: 99.7213 cm^3
• 极化性: 38.412693 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.72
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3