2-cyclopentyl-9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 490451
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)NCC)CC2)C1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H33N5O/c1-2-22-20-23-13-17(14-24-20)15-25-11-9-21(10-12-25)8-7-19(27)26(16-21)18-5-3-4-6-18/h13-14,18H,2-12,15-16H2,1H3,(H,22,23,24)
• InChIKey: YRAANRFWUGLYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7466503
• LogD (pH = 7.4): 1.0195098
• Log P: 1.7387495
• 摩尔折射率: 109.7287 cm^3
• 极化性: 41.53002 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5