3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase编号: 581810
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N12[C@@H]([C@H](CCC(=O)NCCc3nc[nH]c3)CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H28N4O/c22-17(19-9-8-15-12-18-13-20-15)7-6-14-4-3-11-21-10-2-1-5-16(14)21/h12-14,16H,1-11H2,(H,18,20)(H,19,22)/t14-,16+/m0/s1
• InChIKey: GOQYKBWDGCCOSC-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.971141
• LogD (pH = 7.4): -1.0268483
• Log P: 1.2257583
• 摩尔折射率: 87.7448 cm^3
• 极化性: 34.199623 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.16
• LOG S: -2.41
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6