(1S,9aR)-1-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-octahydro-1H-quinolizine

• ChemBase编号: 520317
• 分子式: C17H26F3N5S
• 平均质量: 389.4820496
• 单一同位素质量: 389.18610152
• SMILES: c1(sc(nn1)N1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2)(F)F
• InChI: InChI=1S/C17H26F3N5S/c18-17(19,20)15-21-22-16(26-15)25-10-8-23(9-11-25)12-13-4-3-7-24-6-2-1-5-14(13)24/h13-14H,1-12H2/t13-,14+/m0/s1
• InChIKey: BBFHDIWRTHAGQG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5483869
• LogD (pH = 7.4): 1.1043113
• Log P: 3.0821955
• 摩尔折射率: 98.7746 cm^3
• 极化性: 36.18342 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.39
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3