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

• ChemBase编号: 849334
• 分子式: C31H33N3O2
• 平均质量: 479.61262
• 单一同位素质量: 479.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H33N3O2/c35-29-31(16-19-32(20-17-31)28-21-26-13-7-8-14-27(26)22-28)34(18-15-24-9-3-1-4-10-24)30(36)33(29)23-25-11-5-2-6-12-25/h1-14,28H,15-23H2
• InChIKey: LIPCCFGVLQQEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7628846
• LogD (pH = 7.4): 3.1629336
• Log P: 5.1024823
• 摩尔折射率: 142.658 cm^3
• 极化性: 55.077175 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.49
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6