1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 417065
• 分子式: C26H33N3O3S
• 平均质量: 467.62352
• 单一同位素质量: 467.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H33N3O3S/c1-32-15-4-12-29-25(31)28(18-20-7-8-21-5-2-3-6-22(21)17-20)24(30)26(29)10-13-27(14-11-26)23-9-16-33-19-23/h2-3,5-8,17,23H,4,9-16,18-19H2,1H3
• InChIKey: CWNINUFHRQQOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-naphthylmethyl)-8-(tetrahydro-3-thienyl)-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): -0.6138557
• LogD (pH = 7.4): 0.9508248
• Log P: 2.615812
• 摩尔折射率: 133.0438 cm^3
• 极化性: 52.806553 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6