(1S,9R)-11-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 591234
• 分子式: C22H20F3N5O2
• 平均质量: 443.4217096
• 单一同位素质量: 443.15690957
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H20F3N5O2/c23-22(24,25)17-5-2-1-4-15(17)12-29-13-18(26-27-29)21(32)28-9-14-8-16(11-28)19-6-3-7-20(31)30(19)10-14/h1-7,13-14,16H,8-12H2
• InChIKey: DVYACQUTOXLSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.219419
• LogD (pH = 7.4): 2.2194192
• Log P: 2.2194192
• 摩尔折射率: 124.6394 cm^3
• 极化性: 40.423004 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.16
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3