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

• ChemBase编号: 387201
• 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)C(CC)C)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H35N3O3/c1-4-20(2)27-15-12-26(13-16-27)24(30)28(25(31)29(26)14-7-17-32-3)19-21-10-11-22-8-5-6-9-23(22)18-21/h5-6,8-11,18,20H,4,7,12-17,19H2,1-3H3
• InChIKey: OZUBJLNRFOSBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-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): -0.09491401
• LogD (pH = 7.4): 1.2338225
• Log P: 3.2749245
• 摩尔折射率: 126.9935 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: 3.72
• LOG S: -4.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6