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

• ChemBase编号: 329623
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O4/c1-29-16-14-26-22(28)25(11-7-19-5-3-2-4-6-19)21(27)23(26)9-12-24(13-10-23)17-20-8-15-30-18-20/h2-6,8,15,18H,7,9-14,16-17H2,1H3
• InChIKey: GDGHYALRQDGIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-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): -0.5437061
• LogD (pH = 7.4): 1.2303847
• Log P: 2.0829623
• 摩尔折射率: 113.8675 cm^3
• 极化性: 43.914318 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.66
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7