2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 710486
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c12c([nH]c(n1)C[C@H]1[C@@H]3N(CCC1)CCCC3)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C[C@@H]1CCCN2[C@@H]1CCCC2)(C)C
• InChI: InChI=1S/C19H30N4O/c1-19(2)11-14-17(18(24)20-12-19)22-16(21-14)10-13-6-5-9-23-8-4-3-7-15(13)23/h13,15H,3-12H2,1-2H3,(H,20,24)(H,21,22)/t13-,15+/m0/s1
• InChIKey: RIZQHQQUKGOHPI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.922811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3031337
• LogD (pH = 7.4): -0.03731095
• Log P: 1.7326936
• 摩尔折射率: 95.905 cm^3
• 极化性: 36.867702 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2