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

• ChemBase编号: 544790
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)C)C
• InChI: InChI=1S/C18H26N4O2/c1-14(2)12-22-16(23)18(20(3)17(22)24)6-9-21(10-7-18)13-15-5-4-8-19-11-15/h4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3
• InChIKey: VIVYVRBFECYEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-methyl-8-(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): -1.6631937
• LogD (pH = 7.4): 0.1110386
• Log P: 1.0031888
• 摩尔折射率: 92.5303 cm^3
• 极化性: 35.8574 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.76
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3