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

• ChemBase编号: 863643
• 分子式: C25H25ClN4O3
• 平均质量: 464.944
• 单一同位素质量: 464.16151836
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2)C)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C25H25ClN4O3/c1-28-24(32)30(16-18-3-2-12-27-15-18)23(31)25(28)10-13-29(14-11-25)17-21-8-9-22(33-21)19-4-6-20(26)7-5-19/h2-9,12,15H,10-11,13-14,16-17H2,1H3
• InChIKey: HEXPWGQLVBZDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(4-chlorophenyl)-2-furyl]methyl}-1-methyl-3-(3-pyridinylmethyl)-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): -0.36207223
• LogD (pH = 7.4): 1.4221371
• Log P: 2.7148767
• 摩尔折射率: 125.6081 cm^3
• 极化性: 49.60084 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.07
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5