(1R,5S,8R)-8-(dimethylamino)-N-[4-fluoro-3-(methylcarbamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 373600
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N1(C(=O)Nc2cc(C(=O)NC)c(cc2)F)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C18H25FN4O2/c1-20-17(24)14-8-13(6-7-15(14)19)21-18(25)23-9-11-4-5-12(10-23)16(11)22(2)3/h6-8,11-12,16H,4-5,9-10H2,1-3H3,(H,20,24)(H,21,25)/t11-,12+,16+
• InChIKey: JSFRLFSZRGYEMY-ATCWAGBWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-[4-fluoro-3-(methylcarbamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-[4-fluoro-3-(methylcarbamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-{4-fluoro-3-[(methylamino)carbonyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.722252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3998609
• LogD (pH = 7.4): -1.5213393
• Log P: 1.0635084
• 摩尔折射率: 96.0643 cm^3
• 极化性: 35.523838 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.06
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3