3-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 378589
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(=O)c2c(ncn1CC[C@H]1[C@@H]3N(CCC1)CCCC3)cc(C(F)(F)F)cc2
• Canonical SMILES: O=c1n(CC[C@@H]2CCCN3[C@@H]2CCCC3)cnc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c21-20(22,23)15-6-7-16-17(12-15)24-13-26(19(16)27)11-8-14-4-3-10-25-9-2-1-5-18(14)25/h6-7,12-14,18H,1-5,8-11H2/t14-,18+/m0/s1
• InChIKey: DJANTXHIBWKGJL-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}-7-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3099362
• LogD (pH = 7.4): 1.6685053
• Log P: 3.668375
• 摩尔折射率: 100.4521 cm^3
• 极化性: 36.346493 Å^3
• 极化表面积: 35.91 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: 3.42
• LOG S: -4.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3