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

• ChemBase编号: 681299
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(n(c(cn1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4OS/c1-21-15(13-20-18(21)24-2)12-19-17(23)9-8-14-6-5-11-22-10-4-3-7-16(14)22/h13-14,16H,3-12H2,1-2H3,(H,19,23)/t14-,16+/m0/s1
• InChIKey: KURGGBXHYFTTBM-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1391474
• LogD (pH = 7.4): 0.161477
• Log P: 2.363418
• 摩尔折射率: 100.574 cm^3
• 极化性: 39.02443 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6