(2S,4R)-N-methyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 673339
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccncc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-26-25(30)24-15-23(18-29(24)17-20-11-13-27-14-12-20)28-16-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-14,23-24,28H,15-18H2,1H3,(H,26,30)/t23-,24+/m1/s1
• InChIKey: SZTRDUOGUJKLHL-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-biphenylylmethyl)amino]-N-methyl-1-(4-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.55107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4130652
• LogD (pH = 7.4): 0.956694
• Log P: 2.7591403
• 摩尔折射率: 120.0324 cm^3
• 极化性: 48.312668 Å^3
• 极化表面积: 57.26 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: 3.13
• LOG S: -3.02
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7