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

• ChemBase编号: 643779
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(n[nH]c1CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccncc1
• Canonical SMILES: O=C(NCc1[nH]nc(n1)c1ccncc1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N6O/c27-19(7-6-15-4-3-13-26-12-2-1-5-17(15)26)22-14-18-23-20(25-24-18)16-8-10-21-11-9-16/h8-11,15,17H,1-7,12-14H2,(H,22,27)(H,23,24,25)/t15-,17+/m0/s1
• InChIKey: QSZFXZHFTQBBHG-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.758119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5618569
• LogD (pH = 7.4): -0.26663622
• Log P: 0.24099751
• 摩尔折射率: 116.0555 cm^3
• 极化性: 40.848614 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6