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

• ChemBase编号: 719242
• 分子式: C21H29ClN4
• 平均质量: 372.93476
• 单一同位素质量: 372.20807463
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cl)C
• InChI: InChI=1S/C21H29ClN4/c1-3-20-19(21(22)24(2)23-20)15-26-13-17-9-10-18(26)14-25(12-17)11-16-7-5-4-6-8-16/h4-8,17-18H,3,9-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: MFQGRKCKAYWIBE-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6281844
• LogD (pH = 7.4): 2.6182513
• Log P: 3.6351428
• 摩尔折射率: 120.0125 cm^3
• 极化性: 42.164337 Å^3
• 极化表面积: 24.3 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: 3.4
• LOG S: -3.81
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5