(1S,5R)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 851141
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCc1nn(c(c1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C)Cl)C
• InChI: InChI=1S/C19H29ClN4O/c1-5-17-16(18(20)22(4)21-17)12-23-10-14-6-7-15(11-23)24(19(14)25)9-8-13(2)3/h8,14-15H,5-7,9-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: QSBFQRAAWPZUPW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-methylbut-2-en-1-yl)-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): 0.42517862
• LogD (pH = 7.4): 2.1323316
• Log P: 2.6123798
• 摩尔折射率: 114.1913 cm^3
• 极化性: 39.38286 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: 3.35
• LOG S: -4.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5