1-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 389859
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H34N4O2/c36-29-31(14-18-33(19-15-31)28-20-26-12-4-5-13-27(26)21-28)35(23-25-8-2-1-3-9-25)30(37)34(29)17-7-11-24-10-6-16-32-22-24/h1-6,8-10,12-13,16,22,28H,7,11,14-15,17-21,23H2
• InChIKey: NBSWNNXVAPABSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-3-[3-(3-pyridinyl)propyl]-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): 0.89239824
• LogD (pH = 7.4): 2.37307
• Log P: 4.3293786
• 摩尔折射率: 145.1021 cm^3
• 极化性: 56.007122 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -6.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7