1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 566275
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H30N4O/c1-16-21(17(2)24-23-16)10-11-22(27)26-14-19-8-9-20(15-26)25(13-19)12-18-6-4-3-5-7-18/h3-7,19-20H,8-15H2,1-2H3,(H,23,24)/t19-,20-/m1/s1
• InChIKey: NATFZDOHPAKCRE-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47479224
• LogD (pH = 7.4): 1.2627116
• Log P: 2.4727666
• 摩尔折射率: 109.4949 cm^3
• 极化性: 41.789085 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.15
• LOG S: -4.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5