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

• ChemBase编号: 346520
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)CCCc1cccnc1
• InChI: InChI=1S/C28H32N4O3/c1-2-32-27(34)31(15-5-9-22-8-4-14-29-20-22)26(33)28(32)12-16-30(17-13-28)21-23-7-3-10-24(19-23)25-11-6-18-35-25/h3-4,6-8,10-11,14,18-20H,2,5,9,12-13,15-17,21H2,1H3
• InChIKey: XAZFYFRGNWLJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[3-(furan-2-yl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[3-(furan-2-yl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(2-furyl)benzyl]-3-[3-(3-pyridinyl)propyl]-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): 0.16741076
• LogD (pH = 7.4): 1.9656996
• Log P: 3.2808685
• 摩尔折射率: 135.0304 cm^3
• 极化性: 53.266018 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.35
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7