3-(3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 823620
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CCn2nc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1ccn(n1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-19-11-14-26(24-19)15-12-23(28)27-17-21-9-10-22(27)18-25(16-21)13-5-8-20-6-3-2-4-7-20/h2-4,6-7,11,14,21-22H,5,8-10,12-13,15-18H2,1H3/t21-,22+/m0/s1
• InChIKey: IJUUYNIRRLLGSE-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5449815
• LogD (pH = 7.4): 0.9175949
• Log P: 2.7627902
• 摩尔折射率: 123.7926 cm^3
• 极化性: 43.639454 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7