(1S,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 495487
• 分子式: C19H24ClFN4
• 平均质量: 362.8720632
• 单一同位素质量: 362.16735269
• SMILES: N1(Cc2c(cc(cc2)F)Cl)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H24ClFN4/c1-13-19(23-12-22-13)11-24-7-14-2-5-17(10-24)25(8-14)9-15-3-4-16(21)6-18(15)20/h3-4,6,12,14,17H,2,5,7-11H2,1H3,(H,22,23)/t14-,17+/m0/s1
• InChIKey: SITCTLJBZRIUQY-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-chloro-4-fluorobenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6395433
• LogD (pH = 7.4): 1.9227887
• Log P: 2.7359693
• 摩尔折射率: 99.5298 cm^3
• 极化性: 38.199463 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.43
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4