(1S,5R)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 691240
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H30N4O/c1-5-9-21-16-8-7-15(18(21)23)10-20(11-16)12-17-13(3)19-22(6-2)14(17)4/h15-16H,5-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: CEPQLCSFYIMHAS-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.638421
• LogD (pH = 7.4): 1.0998892
• Log P: 1.6672422
• 摩尔折射率: 104.8112 cm^3
• 极化性: 35.79275 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: 2.04
• LOG S: -3.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5