3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide

• ChemBase编号: 448178
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N12[C@@H]([C@H](CCC(=O)NCCNc3cnccc3)CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCNc1cccnc1
• InChI: InChI=1S/C19H30N4O/c24-19(22-12-11-21-17-6-3-10-20-15-17)9-8-16-5-4-14-23-13-2-1-7-18(16)23/h3,6,10,15-16,18,21H,1-2,4-5,7-9,11-14H2,(H,22,24)/t16-,18+/m0/s1
• InChIKey: KAFBRCSKLGOQPJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• 别名: 3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[2-(3-pyridinylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.894263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.326192
• LogD (pH = 7.4): -0.847865
• Log P: 1.3580972
• 摩尔折射率: 98.1261 cm^3
• 极化性: 37.629894 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7