1,9-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 596112
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: C12(N(CCN(C1)Cc1ccc(C(F)(F)F)cc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c1-23-10-9-18(8-7-17(23)26)14-25(12-11-24(18)2)13-15-3-5-16(6-4-15)19(20,21)22/h3-6H,7-14H2,1-2H3
• InChIKey: UEAMCNPYQDOSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[4-(trifluoromethyl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0347701
• LogD (pH = 7.4): 0.57289124
• Log P: 2.155648
• 摩尔折射率: 96.2353 cm^3
• 极化性: 36.228245 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3