(2S,4R)-4-amino-1-(3-{[(4-fluorophenyl)methyl]amino}benzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 715639
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)NCc1ccc(cc1)F)N
• InChI: InChI=1S/C20H23FN4O2/c1-23-19(26)18-10-16(22)12-25(18)20(27)14-3-2-4-17(9-14)24-11-13-5-7-15(21)8-6-13/h2-9,16,18,24H,10-12,22H2,1H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: BVOPMXPPRWPGEW-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422714
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0723598
• LogD (pH = 7.4): -0.8685183
• Log P: 0.8690825
• 摩尔折射率: 103.0178 cm^3
• 极化性: 38.462936 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.84
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5