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

• ChemBase编号: 648936
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H32N4O/c1-17-22(18(2)25(3)24-17)11-12-23(28)27-15-20-9-10-21(27)16-26(14-20)13-19-7-5-4-6-8-19/h4-8,20-21H,9-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: LHBMBSNFTISNSM-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48667645
• LogD (pH = 7.4): 1.194807
• Log P: 2.5964427
• 摩尔折射率: 124.7109 cm^3
• 极化性: 43.550934 Å^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.54