N-[(3R,4S)-4-cyclopropyl-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 561374
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C19H26FN3O2/c1-13(24)21-18-11-23(10-16(18)14-7-8-14)19(25)12-22(2)9-15-5-3-4-6-17(15)20/h3-6,14,16,18H,7-12H2,1-2H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: KSARHBWDUCOEDT-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.027854625
• LogD (pH = 7.4): 0.8596226
• Log P: 0.89298743
• 摩尔折射率: 94.2413 cm^3
• 极化性: 36.42685 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.54
• LOG S: -3.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6