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

• ChemBase编号: 440423
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)CCCc1cccnc1)C
• InChI: InChI=1S/C26H34N4O2/c1-3-21(2)28-17-13-26(14-18-28)24(31)29(16-8-12-22-11-7-15-27-19-22)25(32)30(26)20-23-9-5-4-6-10-23/h4-7,9-11,15,19,21H,3,8,12-14,16-18,20H2,1-2H3
• InChIKey: CIVWRFARXJSJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(butan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-[3-(pyridin-3-yl)propyl]-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-sec-butyl-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): 0.045866515
• LogD (pH = 7.4): 1.4539706
• Log P: 3.512494
• 摩尔折射率: 126.4461 cm^3
• 极化性: 49.132423 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7