1-benzyl-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: 684007
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C28H32N4O2S/c1-22-11-18-35-25(22)21-30-16-12-28(13-17-30)26(33)31(15-6-10-23-9-5-14-29-19-23)27(34)32(28)20-24-7-3-2-4-8-24/h2-5,7-9,11,14,18-19H,6,10,12-13,15-17,20-21H2,1H3
• InChIKey: PTZXXHPOTLVEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-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-benzyl-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-benzyl-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): 1.0194771
• LogD (pH = 7.4): 2.6456366
• Log P: 4.3673644
• 摩尔折射率: 139.2984 cm^3
• 极化性: 53.605793 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8