(1S,5R)-6-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 471347
• 分子式: C20H24ClFN4O
• 平均质量: 390.8821632
• 单一同位素质量: 390.16226731
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H24ClFN4O/c1-19(2)7-15-8-20(3,11-19)12-26(15)18(27)17-10-25(24-23-17)9-13-4-5-14(22)6-16(13)21/h4-6,10,15H,7-9,11-12H2,1-3H3/t15-,20-/m1/s1
• InChIKey: BPTJYORRLLSKCJ-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3865013
• LogD (pH = 7.4): 4.3865013
• Log P: 4.3865013
• 摩尔折射率: 114.027 cm^3
• 极化性: 39.01074 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.2
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3