N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 373765
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: [C@H]1([C@@H](NC(=O)CO)CN(C1)C/C=C/c1ccc(F)cc1)C1CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O2/c19-15-7-3-13(4-8-15)2-1-9-21-10-16(14-5-6-14)17(11-21)20-18(23)12-22/h1-4,7-8,14,16-17,22H,5-6,9-12H2,(H,20,23)/b2-1+/t16-,17+/m1/s1
• InChIKey: BDDCVFWHXHAKOS-KAWXUTATSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.524142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0042703
• LogD (pH = 7.4): 0.76831615
• Log P: 1.5672622
• 摩尔折射率: 88.5619 cm^3
• 极化性: 33.815956 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6