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

• ChemBase编号: 733458
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCOC)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H33N3O3/c1-4-17(2)24-11-9-23(10-12-24)21(27)26(22(28)25(23)13-14-29-3)20-15-18-7-5-6-8-19(18)16-20/h5-8,17,20H,4,9-16H2,1-3H3
• InChIKey: IZYGNLHDARCIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-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: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-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): -0.7560334
• LogD (pH = 7.4): 0.5727038
• Log P: 2.6138048
• 摩尔折射率: 113.4127 cm^3
• 极化性: 44.082172 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: 2.57
• LOG S: -3.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4