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

• ChemBase编号: 794792
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O3S/c1-17-5-13-30-19(17)16-24-9-6-22(7-10-24)20(27)25(15-18-4-3-8-23-14-18)21(28)26(22)11-12-29-2/h3-5,8,13-14H,6-7,9-12,15-16H2,1-2H3
• InChIKey: KKRCMERNAMYSCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4577214
• LogD (pH = 7.4): 0.1562196
• Log P: 1.862686
• 摩尔折射率: 116.3733 cm^3
• 极化性: 44.734444 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.55
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6