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

• ChemBase编号: 853450
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)nc(n2C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N4O/c1-16-24-19-14-17(8-10-21(19)25(16)2)15-23-22(27)11-9-18-6-5-13-26-12-4-3-7-20(18)26/h8,10,14,18,20H,3-7,9,11-13,15H2,1-2H3,(H,23,27)/t18-,20+/m0/s1
• InChIKey: HULBQUPFKIZKRE-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.883563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4080793
• LogD (pH = 7.4): 0.43620953
• Log P: 2.6587427
• 摩尔折射率: 108.8607 cm^3
• 极化性: 43.403625 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5