2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 638902
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H26FN5O/c1-14-8-19(22)26(23-14)13-20(27)25-11-16-4-7-18(25)12-24(10-16)9-15-2-5-17(21)6-3-15/h2-3,5-6,8,16,18H,4,7,9-13,22H2,1H3/t16-,18+/m0/s1
• InChIKey: SPVLQXVIYZSBKL-FUHWJXTLSA-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-3-methyl-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): -1.2565548
• LogD (pH = 7.4): 0.525344
• Log P: 1.1956147
• 摩尔折射率: 113.9073 cm^3
• 极化性: 38.98834 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.53
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4