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

• ChemBase编号: 636208
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(c(ncc1)CC)CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCc1nccn1CCNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H32N4O/c1-2-18-20-10-14-23(18)15-11-21-19(24)9-8-16-6-5-13-22-12-4-3-7-17(16)22/h10,14,16-17H,2-9,11-13,15H2,1H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: NXEDMFNJRYVORW-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.986234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3689814
• LogD (pH = 7.4): -0.3637059
• Log P: 2.0317981
• 摩尔折射率: 97.0083 cm^3
• 极化性: 37.805637 Å^3
• 极化表面积: 50.16 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: 1.86
• LOG S: -3.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7