1-(2-methylpropyl)-8-(propan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 847179
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)13-24-19(26)23(14-17-7-5-6-10-21-17)18(25)20(24)8-11-22(12-9-20)16(3)4/h5-7,10,15-16H,8-9,11-14H2,1-4H3
• InChIKey: PSJZPMOTGPLXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-(propan-2-yl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-isopropyl-3-(2-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): -1.42215
• LogD (pH = 7.4): 0.12008553
• Log P: 1.8580437
• 摩尔折射率: 101.1755 cm^3
• 极化性: 39.53748 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3