N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 780011
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)C(C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)NC(=O)C1(CC1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C19H26FN3O2/c1-12(2)13-9-23(11-17(21)24)10-16(13)22-18(25)19(7-8-19)14-5-3-4-6-15(14)20/h3-6,12-13,16H,7-11H2,1-2H3,(H2,21,24)(H,22,25)/t13-,16+/m1/s1
• InChIKey: FSKVODHNBUGYGG-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.455522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.048418723
• LogD (pH = 7.4): 1.4778802
• Log P: 1.6545026
• 摩尔折射率: 93.6327 cm^3
• 极化性: 36.426796 Å^3
• 极化表面积: 75.43 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: 1.42
• LOG S: -2.95
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6