2-(prop-2-en-1-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 358382
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)c2nccc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H21F3N4O/c1-2-9-24-12-16(5-3-14(24)25)6-10-23(11-7-16)15-21-8-4-13(22-15)17(18,19)20/h2,4,8H,1,3,5-7,9-12H2
• InChIKey: CQMBNSYQVOXQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(prop-2-en-1-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(prop-2-en-1-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-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): 2.715552
• LogD (pH = 7.4): 2.7160509
• Log P: 2.7160573
• 摩尔折射率: 89.0234 cm^3
• 极化性: 32.42767 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: 3.07
• LOG S: -4.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4