2-[8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 766442
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)7-10-27-22(30)26(15-20(24)28)21(29)23(27)8-11-25(12-9-23)19-13-17-5-3-4-6-18(17)14-19/h3-6,16,19H,7-15H2,1-2H3,(H2,24,28)
• InChIKey: UUDRSHDIOWKADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.83008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.692764
• LogD (pH = 7.4): -0.29271504
• Log P: 1.6468337
• 摩尔折射率: 115.0068 cm^3
• 极化性: 44.45528 Å^3
• 极化表面积: 86.95 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: 1
• Log P: 2.07
• LOG S: -3.5
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5