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

• ChemBase编号: 479025
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cl)C
• InChI: InChI=1S/C20H26ClN5O/c1-3-18-17(19(21)24(2)23-18)13-25-10-14-4-5-16(25)12-26(11-14)20(27)15-6-8-22-9-7-15/h6-9,14,16H,3-5,10-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: IGCQMPSRJUOVJI-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27166966
• LogD (pH = 7.4): 1.6311917
• Log P: 1.7740661
• 摩尔折射率: 118.1847 cm^3
• 极化性: 40.74902 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4