(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 666086
• 分子式: C28H33N3O
• 平均质量: 427.58112
• 单一同位素质量: 427.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(ccc1)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NCc1cccc(c1)C
• InChI: InChI=1S/C28H33N3O/c1-21-10-9-11-22(16-21)18-30-25-17-27(28(32)29-2)31(19-25)20-26(23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-16,25-27,30H,17-20H2,1-2H3,(H,29,32)/t25-,27+/m1/s1
• InChIKey: MFPMIIUMQFCELB-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,2-diphenylethyl)-N-methyl-4-[(3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.804459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95823544
• LogD (pH = 7.4): 2.7057471
• Log P: 4.6304464
• 摩尔折射率: 131.4159 cm^3
• 极化性: 51.380016 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.03
• LOG S: -4.63
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8