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

• ChemBase编号: 626834
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H29N3O4/c1-32-16-14-29-25(31)28(18-22-7-4-6-21-5-2-3-8-23(21)22)24(30)26(29)10-12-27(13-11-26)17-20-9-15-33-19-20/h2-9,15,19H,10-14,16-18H2,1H3
• InChIKey: KQSTVJHTIVVXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-(2-methoxyethyl)-3-(1-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): 0.15710953
• LogD (pH = 7.4): 1.9312004
• Log P: 2.783778
• 摩尔折射率: 125.5627 cm^3
• 极化性: 49.557007 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.96
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6