8-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 586691
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: n1c(nc(cc1N1CCC2(OC(=O)NC2)CCC1)C(C)C)C(F)(F)F
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H21F3N4O2/c1-10(2)11-8-12(22-13(21-11)16(17,18)19)23-6-3-4-15(5-7-23)9-20-14(24)25-15/h8,10H,3-7,9H2,1-2H3,(H,20,24)
• InChIKey: UCBMEQRCULRHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 11.101239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.660601
• LogD (pH = 7.4): 3.6606228
• Log P: 3.660703
• 摩尔折射率: 85.9063 cm^3
• 极化性: 31.563782 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3