2-ethyl-8-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 855576
• 分子式: C19H27F3N4O
• 平均质量: 384.4390896
• 单一同位素质量: 384.21369616
• SMILES: n1c(nc(cc1N1CC2(CN(C(=O)CC2)CC)CCC1)C(C)C)C(F)(F)F
• Canonical SMILES: CCN1CC2(CCCN(C2)c2cc(nc(n2)C(F)(F)F)C(C)C)CCC1=O
• InChI: InChI=1S/C19H27F3N4O/c1-4-25-11-18(8-6-16(25)27)7-5-9-26(12-18)15-10-14(13(2)3)23-17(24-15)19(20,21)22/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: HQAVGTFFYYLYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-2,8-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): 4.298168
• LogD (pH = 7.4): 4.298267
• Log P: 4.2982683
• 摩尔折射率: 98.6486 cm^3
• 极化性: 36.24174 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.14
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4