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

• ChemBase编号: 611188
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N4O/c1-2-28-26(31)25-16-24(19-30(25)18-21-12-14-27-15-13-21)29-17-20-8-10-23(11-9-20)22-6-4-3-5-7-22/h3-15,24-25,29H,2,16-19H2,1H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: RJLUYRMMVFFAPJ-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.059223603
• LogD (pH = 7.4): 1.3133496
• Log P: 3.1159482
• 摩尔折射率: 124.781 cm^3
• 极化性: 50.15949 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.6
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7