(1S,5R)-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 686307
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2CCC)C
• InChI: InChI=1S/C18H28N4O2/c1-4-6-14-10-16(20(3)19-14)18(24)21-11-13-7-8-15(12-21)22(9-5-2)17(13)23/h10,13,15H,4-9,11-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: XBKSRLIJFALWJM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methyl-5-propylpyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5324848
• LogD (pH = 7.4): 1.5325731
• Log P: 1.5325742
• 摩尔折射率: 104.3474 cm^3
• 极化性: 35.36982 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.48
• LOG S: -2.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5