(1S,5R)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 666591
• 分子式: C19H29ClN6
• 平均质量: 376.92676
• 单一同位素质量: 376.21422264
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Cl)C
• InChI: InChI=1S/C19H29ClN6/c1-4-17-16(19(20)24(3)23-17)10-26-8-14-5-6-15(26)9-25(7-14)11-18-13(2)21-12-22-18/h12,14-15H,4-11H2,1-3H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: AFROMZAGHXRHBY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7491207
• LogD (pH = 7.4): 0.7902365
• Log P: 1.5680441
• 摩尔折射率: 117.4363 cm^3
• 极化性: 40.746384 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.21
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5