3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 543873
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1nc([nH]c1CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C17H29N5O/c1-13-19-16(21-20-13)9-10-18-17(23)8-7-14-5-4-12-22-11-3-2-6-15(14)22/h14-15H,2-12H2,1H3,(H,18,23)(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: YMDAFMOJOJLSIL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.69443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.028694
• LogD (pH = 7.4): -1.8207377
• Log P: 0.15373592
• 摩尔折射率: 92.2509 cm^3
• 极化性: 35.089962 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.37
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6