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

• ChemBase编号: 361500
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H35N3O3/c1-36-21-7-17-33-29(35)32(23-25-12-13-26-10-5-6-11-27(26)22-25)28(34)30(33)15-19-31(20-16-30)18-14-24-8-3-2-4-9-24/h2-6,8-13,22H,7,14-21,23H2,1H3
• InChIKey: JQOVXJPMLSJBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-naphthylmethyl)-8-(2-phenylethyl)-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): 0.73861617
• LogD (pH = 7.4): 2.2759748
• Log P: 3.9921534
• 摩尔折射率: 142.6697 cm^3
• 极化性: 56.332367 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8