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

• ChemBase编号: 639971
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CC)CC2)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C29H34N4O3/c1-2-25-12-13-26(36-25)22-31-18-14-29(15-19-31)27(34)32(17-7-11-23-10-6-16-30-20-23)28(35)33(29)21-24-8-4-3-5-9-24/h3-6,8-10,12-13,16,20H,2,7,11,14-15,17-19,21-22H2,1H3
• InChIKey: IEGXWABJUORIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(5-ethylfuran-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-ethylfuran-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-ethyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8622037
• LogD (pH = 7.4): 2.7209303
• Log P: 3.723392
• 摩尔折射率: 139.4319 cm^3
• 极化性: 53.66719 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8