1-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 509448
• 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)CO)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C28H32N4O4/c33-21-25-11-10-24(36-25)20-30-16-12-28(13-17-30)26(34)31(15-5-9-22-8-4-14-29-18-22)27(35)32(28)19-23-6-2-1-3-7-23/h1-4,6-8,10-11,14,18,33H,5,9,12-13,15-17,19-21H2
• InChIKey: FBFWGISEOKXEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-{[5-(hydroxymethyl)-2-furyl]methyl}-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53168285
• LogD (pH = 7.4): 1.3328717
• Log P: 2.1539598
• 摩尔折射率: 136.4516 cm^3
• 极化性: 52.52374 Å^3
• 极化表面积: 90.12 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: 1
• Log P: 1.71
• LOG S: -4.58
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 9