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

• ChemBase编号: 652113
• 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(Cc1cscc1)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O3S/c1-29-13-4-10-26-21(28)25(16-19-5-2-3-9-23-19)20(27)22(26)7-11-24(12-8-22)15-18-6-14-30-17-18/h2-3,5-6,9,14,17H,4,7-8,10-13,15-16H2,1H3
• InChIKey: RUOIMHRMNREXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-8-(3-thienylmethyl)-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): -1.5364968
• LogD (pH = 7.4): 0.2311312
• Log P: 1.3582568
• 摩尔折射率: 115.8912 cm^3
• 极化性: 44.814583 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.05
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7