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

• ChemBase编号: 564938
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O2/c1-26-24(30)28(14-11-19-7-3-2-4-8-19)23(29)25(26)12-15-27(16-13-25)22-17-20-9-5-6-10-21(20)18-22/h2-10,22H,11-18H2,1H3
• InChIKey: PAKYGWDWDQKZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(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): 0.021317676
• LogD (pH = 7.4): 1.3831801
• Log P: 3.378009
• 摩尔折射率: 118.0454 cm^3
• 极化性: 45.46669 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4