8-[(5-ethylfuran-2-yl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 508798
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CC)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CC)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H35N3O4/c1-3-25-11-12-26(36-25)21-30-16-13-29(14-17-30)27(33)31(28(34)32(29)15-6-18-35-2)20-22-9-10-23-7-4-5-8-24(23)19-22/h4-5,7-12,19H,3,6,13-18,20-21H2,1-2H3
• InChIKey: HIWHLWLSAOOJFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylfuran-2-yl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-ethylfuran-2-yl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-ethyl-2-furyl)methyl]-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): 0.7290365
• LogD (pH = 7.4): 2.4978087
• Log P: 3.4858224
• 摩尔折射率: 139.9793 cm^3
• 极化性: 55.00799 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.36
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7