(1S,5R)-6-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 412004
• 分子式: C18H23ClN4
• 平均质量: 330.85502
• 单一同位素质量: 330.16112444
• SMILES: n1(ncc(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)C)c1c(Cl)cccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4/c1-21-9-14-6-7-16(13-21)22(10-14)11-15-8-20-23(12-15)18-5-3-2-4-17(18)19/h2-5,8,12,14,16H,6-7,9-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: WNKZUQGLRRQGFI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-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): -0.78842545
• LogD (pH = 7.4): 0.84633887
• Log P: 3.0217116
• 摩尔折射率: 95.6387 cm^3
• 极化性: 37.454712 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.11
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3