N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 579003
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: N1(c2ncccc2F)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1ncccc1F
• InChI: InChI=1S/C17H22FN3O/c18-14-5-2-8-19-16(14)21-9-13(11-6-7-11)15(10-21)20-17(22)12-3-1-4-12/h2,5,8,11-13,15H,1,3-4,6-7,9-10H2,(H,20,22)/t13-,15+/m1/s1
• InChIKey: XREVRIFKZQPKSC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-fluoro-2-pyridinyl)-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.718156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5259593
• LogD (pH = 7.4): 2.5421805
• Log P: 2.5423918
• 摩尔折射率: 82.5838 cm^3
• 极化性: 31.374529 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.68
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4