1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 823483
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2C[C@H](N(C2)Cc2ccccc2)C1)C(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28N4O/c1-15-20(16(2)23(3)22-15)9-10-21(26)25-14-18-11-19(25)13-24(18)12-17-7-5-4-6-8-17/h4-8,18-19H,9-14H2,1-3H3/t18-,19-/m0/s1
• InChIKey: NDEZTUOAXBJAKU-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (1S,4S)-2-benzyl-5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08317735
• LogD (pH = 7.4): 1.6035374
• Log P: 2.0343254
• 摩尔折射率: 115.1263 cm^3
• 极化性: 39.864285 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.1
• LOG S: -3.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5