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

• ChemBase编号: 457870
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C21H25N3O4/c1-22-20(26)24(14-16-3-5-18(27-2)6-4-16)19(25)21(22)8-10-23(11-9-21)13-17-7-12-28-15-17/h3-7,12,15H,8-11,13-14H2,1-2H3
• InChIKey: YXNZYYJVHBXQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-3-(4-methoxybenzyl)-1-methyl-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): -0.9789398
• LogD (pH = 7.4): 0.7949722
• Log P: 1.6836054
• 摩尔折射率: 104.5322 cm^3
• 极化性: 40.22112 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.15
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4