8-(2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 449961
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(ncc1)C)CCC2)Cc1ncccc1
• Canonical SMILES: Cc1nccc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O/c1-16-21-11-7-18(23-16)24-12-4-8-20(14-24)9-6-19(26)25(15-20)13-17-5-2-3-10-22-17/h2-3,5,7,10-11H,4,6,8-9,12-15H2,1H3
• InChIKey: WXKCFTIQWRNVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-methyl-4-pyrimidinyl)-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2718251
• LogD (pH = 7.4): 2.1140485
• Log P: 2.1486003
• 摩尔折射率: 101.0304 cm^3
• 极化性: 38.299713 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.17
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3