8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 588228
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(=O)OC2(CCN(Cc3cnc(nc3)C3CCCCC3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c24-18-22-14-19(25-18)7-4-9-23(10-8-19)13-15-11-20-17(21-12-15)16-5-2-1-3-6-16/h11-12,16H,1-10,13-14H2,(H,22,24)
• InChIKey: HHZNJQIXTYDTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-cyclohexyl-5-pyrimidinyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.641345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29203656
• LogD (pH = 7.4): 1.4942293
• Log P: 2.288751
• 摩尔折射率: 96.106 cm^3
• 极化性: 37.329636 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.36
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3