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

• ChemBase编号: 647870
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C17H29N5O2/c1-21-15(19-20-17(21)24)9-10-18-16(23)8-7-13-5-4-12-22-11-3-2-6-14(13)22/h13-14H,2-12H2,1H3,(H,18,23)(H,20,24)/t13-,14+/m0/s1
• InChIKey: BOBODEGKDPUHRI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-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: 10.131524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5032666
• LogD (pH = 7.4): -1.2927837
• Log P: 0.47549486
• 摩尔折射率: 92.2028 cm^3
• 极化性: 35.68543 Å^3
• 极化表面积: 77.04 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: -0.32
• LOG S: -2.68
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6