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

• ChemBase编号: 823779
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)CCCc1cccnc1
• InChI: InChI=1S/C23H30N4O2S/c1-3-27-22(29)26(12-5-7-19-6-4-11-24-16-19)21(28)23(27)9-13-25(14-10-23)17-20-18(2)8-15-30-20/h4,6,8,11,15-16H,3,5,7,9-10,12-14,17H2,1-2H3
• InChIKey: XDULAUSXVTVDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(3-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(3-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(3-methyl-2-thienyl)methyl]-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): -0.34143168
• LogD (pH = 7.4): 1.2929018
• Log P: 2.9996994
• 摩尔折射率: 119.4344 cm^3
• 极化性: 45.863365 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: 2.43
• LOG S: -4.17
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6