(1R,3S,5S)-8-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 680004
• 分子式: C19H21ClFN3O
• 平均质量: 361.8409432
• 单一同位素质量: 361.13571821
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)Cl
• InChI: InChI=1S/C19H21ClFN3O/c1-11-7-12(3-6-17(11)21)13-8-14-4-5-15(9-13)24(14)19(25)18-16(20)10-23(2)22-18/h3,6-7,10,13-15H,4-5,8-9H2,1-2H3/t13-,14+,15-
• InChIKey: NZMBICCTRRDBRM-QDMKHBRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-(4-chloro-1-methylpyrazole-3-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1416373
• LogD (pH = 7.4): 4.1416373
• Log P: 4.1416373
• 摩尔折射率: 107.1906 cm^3
• 极化性: 36.152805 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2