2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 482440
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)N
• InChI: InChI=1S/C22H31N5O/c1-17-12-21(23)27(24-17)16-22(28)26-14-19-9-10-20(26)15-25(13-19)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,12,19-20H,5,8-11,13-16,23H2,1H3/t19-,20+/m0/s1
• InChIKey: SWPRPMJYOQMFSQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.51498
• LogD (pH = 7.4): 0.012575411
• Log P: 1.7861426
• 摩尔折射率: 123.0469 cm^3
• 极化性: 42.926483 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.43
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6