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

• ChemBase编号: 713743
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H35N3O3/c1-20(2)18-27-14-11-26(12-15-27)24(30)28(25(31)29(26)13-6-16-32-3)19-21-9-10-22-7-4-5-8-23(22)17-21/h4-5,7-10,17,20H,6,11-16,18-19H2,1-3H3
• InChIKey: REPWYRXCLDUIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-(2-methylpropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-(2-methylpropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isobutyl-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-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): -0.16339192
• LogD (pH = 7.4): 1.1168512
• Log P: 3.2233222
• 摩尔折射率: 127.0463 cm^3
• 极化性: 50.481487 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6