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

• ChemBase编号: 625257
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H33N3O3/c1-19(2)26-14-11-25(12-15-26)23(29)27(24(30)28(25)13-6-16-31-3)18-20-9-10-21-7-4-5-8-22(21)17-20/h4-5,7-10,17,19H,6,11-16,18H2,1-3H3
• InChIKey: KPLOSHKRBFTNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isopropyl-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): -0.51070744
• LogD (pH = 7.4): 1.0146633
• Log P: 2.752402
• 摩尔折射率: 122.4695 cm^3
• 极化性: 48.637127 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.82
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5