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

• ChemBase编号: 576776
• 分子式: C20H25ClFN3O
• 平均质量: 377.8834032
• 单一同位素质量: 377.16701834
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(cc(cc3)Cl)F)C[C@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25ClFN3O/c1-13-19(14(2)26-23-13)12-24-8-15-3-6-18(11-24)25(9-15)10-16-4-5-17(21)7-20(16)22/h4-5,7,15,18H,3,6,8-12H2,1-2H3/t15-,18+/m0/s1
• InChIKey: VEBFXZICWVXGJJ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-chloro-2-fluorophenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-chloro-2-fluorophenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chloro-2-fluorobenzyl)-3-[(3,5-dimethyl-4-isoxazolyl)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): 0.42791688
• LogD (pH = 7.4): 2.1384764
• Log P: 3.498545
• 摩尔折射率: 103.2892 cm^3
• 极化性: 39.13736 Å^3
• 极化表面积: 32.51 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: 2.56
• LOG S: -3.13
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4