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

• ChemBase编号: 490379
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C21H26N4O2S/c1-23-20(27)25(11-2-3-17-4-9-22-10-5-17)19(26)21(23)7-12-24(13-8-21)15-18-6-14-28-16-18/h4-6,9-10,14,16H,2-3,7-8,11-13,15H2,1H3
• InChIKey: BJXUGPHMKWUQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-[3-(4-pyridinyl)propyl]-8-(3-thienylmethyl)-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): -1.0305028
• LogD (pH = 7.4): 0.82759625
• Log P: 1.9970306
• 摩尔折射率: 109.8605 cm^3
• 极化性: 42.266605 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.66
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6