9-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 462784
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O/c1-22-9-5-15(4-2-13(22)24)6-10-23(11-7-15)14-20-8-3-12(21-14)16(17,18)19/h3,8H,2,4-7,9-11H2,1H3
• InChIKey: SCNAAONIQQDSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2729635
• LogD (pH = 7.4): 2.2734623
• Log P: 2.2734687
• 摩尔折射率: 84.6157 cm^3
• 极化性: 30.86704 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1