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

• ChemBase编号: 582123
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H30N4O3S/c1-33-15-4-12-30-25(32)29(18-20-7-8-21-5-2-3-6-22(21)17-20)24(31)26(30)9-13-28(14-10-26)19-23-27-11-16-34-23/h2-3,5-8,11,16-17H,4,9-10,12-15,18-19H2,1H3
• InChIKey: ASQAFEXADSSMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-naphthylmethyl)-8-(1,3-thiazol-2-ylmethyl)-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): 0.76068676
• LogD (pH = 7.4): 2.2337008
• Log P: 2.4354515
• 摩尔折射率: 132.4501 cm^3
• 极化性: 52.31044 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: 2.48
• LOG S: -3.99
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7