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

• ChemBase编号: 429448
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C27H34N4O3/c32-25-27(12-16-29(17-13-27)24-10-18-34-19-11-24)31(21-23-6-2-1-3-7-23)26(33)30(25)15-5-9-22-8-4-14-28-20-22/h1-4,6-8,14,20,24H,5,9-13,15-19,21H2
• InChIKey: LIEISRPWYJEUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(oxan-4-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(oxan-4-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-[3-(3-pyridinyl)propyl]-8-(tetrahydro-2H-pyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2963269
• LogD (pH = 7.4): 0.09040039
• Log P: 2.1777747
• 摩尔折射率: 131.2302 cm^3
• 极化性: 50.935333 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.73
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7