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

• ChemBase编号: 327161
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C24H25N3O3/c1-25-23(29)27(16-18-6-7-20-4-2-3-5-21(20)14-18)22(28)24(25)9-11-26(12-10-24)15-19-8-13-30-17-19/h2-8,13-14,17H,9-12,15-16H2,1H3
• InChIKey: MNOQXCSBOBZGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-methyl-3-(2-naphthylmethyl)-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): 0.16820824
• LogD (pH = 7.4): 1.9421202
• Log P: 2.8307536
• 摩尔折射率: 114.5192 cm^3
• 极化性: 45.18489 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.67
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4