8-{[4-(furan-2-yl)phenyl]methyl}-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 505879
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2occc2)cc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccco1)Cc1ccccn1
• InChI: InChI=1S/C28H32N4O4/c1-35-18-5-15-32-27(34)31(21-24-6-2-3-14-29-24)26(33)28(32)12-16-30(17-13-28)20-22-8-10-23(11-9-22)25-7-4-19-36-25/h2-4,6-11,14,19H,5,12-13,15-18,20-21H2,1H3
• InChIKey: FZZFZTPRPVVPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(furan-2-yl)phenyl]methyl}-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[4-(furan-2-yl)phenyl]methyl}-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(2-furyl)benzyl]-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80065435
• LogD (pH = 7.4): 0.90134794
• Log P: 2.285287
• 摩尔折射率: 136.3125 cm^3
• 极化性: 53.950436 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.26
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 8