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

• ChemBase编号: 487396
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-25-22(29)27(15-5-8-19-9-13-24-14-10-19)21(28)23(25)11-16-26(17-12-23)18-20-6-3-2-4-7-20/h2-4,6-7,9-10,13-14H,5,8,11-12,15-18H2,1H3
• InChIKey: YCVHDNHJRIVZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzyl-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-benzyl-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-benzyl-1-methyl-3-[3-(4-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): -1.016493
• LogD (pH = 7.4): 0.7566678
• Log P: 2.2165887
• 摩尔折射率: 112.7547 cm^3
• 极化性: 43.6045 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.72
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6