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

• ChemBase编号: 556419
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C21H25N3O3/c1-22-20(26)24(11-7-17-5-3-2-4-6-17)19(25)21(22)9-12-23(13-10-21)15-18-8-14-27-16-18/h2-6,8,14,16H,7,9-13,15H2,1H3
• InChIKey: WNTBDVYZESVLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53260744
• LogD (pH = 7.4): 1.2413045
• Log P: 2.129938
• 摩尔折射率: 102.824 cm^3
• 极化性: 39.530994 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.99
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5