3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide

• ChemBase编号: 383603
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(noc1CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H28N4O2S/c1-24-12-15-19-17(23-20-15)11-18-16(22)8-7-13-5-4-10-21-9-3-2-6-14(13)21/h13-14H,2-12H2,1H3,(H,18,22)/t13-,14+/m0/s1
• InChIKey: ZTEDDMBFFWACBQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.945868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5187992
• LogD (pH = 7.4): -0.20842437
• Log P: 1.998144
• 摩尔折射率: 97.6605 cm^3
• 极化性: 37.417515 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.22
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7