(1S,5R)-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 776597
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-14-18(20(26)24(22(14)3)16-7-5-4-6-8-16)13-23-11-15-9-10-17(12-23)21(2)19(15)25/h4-8,15,17H,9-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: WVOYJWSEIVRRPU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4654895
• LogD (pH = 7.4): 0.26259285
• Log P: 0.80016744
• 摩尔折射率: 101.8201 cm^3
• 极化性: 38.7476 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 50.48 Å^2
• 可自由旋转的化学键: 3