3-benzyl-8-[(3-methylthiophen-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 704794
• 分子式: C28H31N3O2S
• 平均质量: 473.62964
• 单一同位素质量: 473.21369825
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cc1ccsc1CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C28H31N3O2S/c1-22-13-19-34-25(22)21-29-17-14-28(15-18-29)26(32)30(20-24-10-6-3-7-11-24)27(33)31(28)16-12-23-8-4-2-5-9-23/h2-11,13,19H,12,14-18,20-21H2,1H3
• InChIKey: YQAQCGFWOMZBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(3-methylthiophen-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(3-methylthiophen-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(3-methyl-2-thienyl)methyl]-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): 1.8917927
• LogD (pH = 7.4): 3.4350023
• Log P: 5.140468
• 摩尔折射率: 136.8543 cm^3
• 极化性: 52.66506 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7