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

• ChemBase编号: 666696
• 分子式: C18H29N3OS2
• 平均质量: 367.57236
• 单一同位素质量: 367.17520456
• SMILES: n1c(csc1CSC)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3OS2/c1-23-13-18-20-15(12-24-18)11-19-17(22)8-7-14-5-4-10-21-9-3-2-6-16(14)21/h12,14,16H,2-11,13H2,1H3,(H,19,22)/t14-,16+/m0/s1
• InChIKey: OJINJUAVQUPOSK-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.329638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90520144
• LogD (pH = 7.4): 0.3020674
• Log P: 2.5026479
• 摩尔折射率: 102.2199 cm^3
• 极化性: 40.06621 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7