2-cyclopentyl-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 610941
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1cncnc1C
• InChI: InChI=1S/C20H28N4O2/c1-15-17(12-21-14-22-15)19(26)23-10-8-20(9-11-23)7-6-18(25)24(13-20)16-4-2-3-5-16/h12,14,16H,2-11,13H2,1H3
• InChIKey: UPTMVHJJPOPJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(4-methylpyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71832025
• LogD (pH = 7.4): 0.71834296
• Log P: 0.71834326
• 摩尔折射率: 99.7609 cm^3
• 极化性: 37.96153 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.29
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2