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

• ChemBase编号: 631214
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C19H22N4O3/c1-21-18(25)23(13-15-4-2-8-20-12-15)17(24)19(21)6-9-22(10-7-19)14-16-5-3-11-26-16/h2-5,8,11-12H,6-7,9-10,13-14H2,1H3
• InChIKey: AGIDOKRLYRWKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-furylmethyl)-1-methyl-3-(3-pyridinylmethyl)-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): -2.2310793
• LogD (pH = 7.4): -0.38778263
• Log P: 0.5436054
• 摩尔折射率: 95.7896 cm^3
• 极化性: 36.810112 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.86
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4