1-ethyl-8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 548465
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)CCC3)OC)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H27N3O3/c1-3-23-19(25)21-18(24)20(23)7-9-22(10-8-20)13-16-11-14-5-4-6-15(14)12-17(16)26-2/h11-12H,3-10,13H2,1-2H3,(H,21,24,25)
• InChIKey: VOXRNHWGMJNMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.470161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8694936
• LogD (pH = 7.4): 0.88879937
• Log P: 1.9597043
• 摩尔折射率: 100.1393 cm^3
• 极化性: 38.393154 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.75
• LOG S: -4.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4