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

• ChemBase编号: 654367
• 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(Cc1oc(cc1)COC)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C28H32N4O4/c1-35-21-25-11-10-24(36-25)20-30-17-13-28(14-18-30)26(33)31(19-23-9-5-6-15-29-23)27(34)32(28)16-12-22-7-3-2-4-8-22/h2-11,15H,12-14,16-21H2,1H3
• InChIKey: STULOVADBWNRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(methoxymethyl)furan-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-(methoxymethyl)furan-2-yl]methyl}-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(methoxymethyl)-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16342561
• LogD (pH = 7.4): 1.6264094
• Log P: 2.4339895
• 摩尔折射率: 136.0796 cm^3
• 极化性: 52.59642 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: 2.15
• LOG S: -4.53
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 8