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

• ChemBase编号: 553118
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C27H30N4O2S/c1-21-11-18-34-24(21)20-29-16-12-27(13-17-29)25(32)30(19-23-9-5-6-14-28-23)26(33)31(27)15-10-22-7-3-2-4-8-22/h2-9,11,14,18H,10,12-13,15-17,19-20H2,1H3
• InChIKey: LGQMLEALLXGFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methylthiophen-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-methylthiophen-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(3-methyl-2-thienyl)methyl]-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-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): 0.7385078
• LogD (pH = 7.4): 2.298582
• Log P: 4.0042677
• 摩尔折射率: 134.1752 cm^3
• 极化性: 51.765297 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: 3.29
• LOG S: -5.24
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7