N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 570129
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(c2ncccc2F)C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1ncccc1F
• InChI: InChI=1S/C18H26FN3O2/c1-2-4-14-11-22(17-15(19)5-3-8-20-17)12-16(14)21-18(23)13-6-9-24-10-7-13/h3,5,8,13-14,16H,2,4,6-7,9-12H2,1H3,(H,21,23)/t14-,16-/m0/s1
• InChIKey: AWWXMAOCPPPOFC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-fluoro-2-pyridinyl)-4-propyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.800758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3438718
• LogD (pH = 7.4): 2.360097
• Log P: 2.3603082
• 摩尔折射率: 91.1889 cm^3
• 极化性: 34.648415 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5