N-[(3R,4S)-4-cyclopropyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 434857
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)C)C1CC1)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H28FN3O/c1-14(25)22-19-13-24(12-17(19)15-6-7-15)16-8-10-23(11-9-16)20-5-3-2-4-18(20)21/h2-5,15-17,19H,6-13H2,1H3,(H,22,25)/t17-,19+/m1/s1
• InChIKey: MKDQRQOTZLIWMD-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[1-(2-fluorophenyl)-4-piperidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.379471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3831799
• LogD (pH = 7.4): -0.008558269
• Log P: 1.9680479
• 摩尔折射率: 97.8781 cm^3
• 极化性: 37.455437 Å^3
• 极化表面积: 35.58 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: 2.41
• LOG S: -3.78
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4