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

• ChemBase编号: 411428
• 分子式: C31H37N3O3
• 平均质量: 499.64378
• 单一同位素质量: 499.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCCc1ccccc1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CCCc1ccccc1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H37N3O3/c1-37-22-8-19-34-30(36)33(24-26-14-15-27-12-5-6-13-28(27)23-26)29(35)31(34)16-20-32(21-17-31)18-7-11-25-9-3-2-4-10-25/h2-6,9-10,12-15,23H,7-8,11,16-22,24H2,1H3
• InChIKey: QWXACSQYEOUPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(3-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(3-phenylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-naphthylmethyl)-8-(3-phenylpropyl)-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): 1.0966808
• LogD (pH = 7.4): 2.4958
• Log P: 4.436722
• 摩尔折射率: 147.2707 cm^3
• 极化性: 58.178436 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9