8-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 550181
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C27H30N4O3/c1-21-10-11-24(34-21)20-29-17-13-27(14-18-29)25(32)30(19-23-9-5-6-15-28-23)26(33)31(27)16-12-22-7-3-2-4-8-22/h2-11,15H,12-14,16-20H2,1H3
• InChIKey: TYYLIXZTZTTXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-methyl-2-furyl)methyl]-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): 1.8137714
• Log P: 2.8377728
• 摩尔折射率: 129.7847 cm^3
• 极化性: 49.986183 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03158777

Provided by Chembridge

• Log P: 2.87
• LOG S: -5.13
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0