1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 845579
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H23FN2O2/c1-11-8-12(2-5-16(11)20)13-9-14-3-4-15(10-13)22(14)18(24)19(6-7-19)17(21)23/h2,5,8,13-15H,3-4,6-7,9-10H2,1H3,(H2,21,23)/t13-,14+,15-
• InChIKey: UNYUSELMLBBMIY-QDMKHBRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.878931
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5902684
• LogD (pH = 7.4): 2.5902684
• Log P: 2.5902684
• 摩尔折射率: 88.6235 cm^3
• 极化性: 34.106663 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.1
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3