1-methyl-8-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 749252
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)C)Cc1cnccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O2S/c1-15-5-6-17(27-15)14-23-10-7-20(8-11-23)18(25)24(19(26)22(20)2)13-16-4-3-9-21-12-16/h3-6,9,12H,7-8,10-11,13-14H2,1-2H3
• InChIKey: SPMMPHPQNRFGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(5-methyl-2-thienyl)methyl]-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): 0.45052147
• Log P: 2.042101
• 摩尔折射率: 105.3449 cm^3
• 极化性: 40.35104 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2216847

Provided by Chembridge

• Log P: 1.24
• LOG S: -3.2
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0