(1S,5R)-6-benzyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 652677
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cn(nc3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-23-12-17(11-22-23)7-10-20(26)24-14-18-8-9-19(15-24)25(21(18)27)13-16-5-3-2-4-6-16/h2-6,11-12,18-19H,7-10,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: RHKXDUNATMDPND-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 1.6058717
• LogD (pH = 7.4): 1.605974
• Log P: 1.6059753
• 摩尔折射率: 114.6429 cm^3
• 极化性: 39.707157 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: 1.32
• LOG S: -3.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5