(2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 708926
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(F)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cccc(c1)F
• InChI: InChI=1S/C21H33FN4O/c1-3-9-25-10-7-19(8-11-25)26-15-18(13-20(26)21(27)23-2)24-14-16-5-4-6-17(22)12-16/h4-6,12,18-20,24H,3,7-11,13-15H2,1-2H3,(H,23,27)/t18-,20+/m1/s1
• InChIKey: OSXHEEQMKZAZHU-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-fluorobenzyl)amino]-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.114684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7989464
• LogD (pH = 7.4): -2.1026366
• Log P: 1.6539525
• 摩尔折射率: 107.3806 cm^3
• 极化性: 41.92877 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -1.55
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5