(2S,4R)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 436460
• 分子式: C34H37N3O2
• 平均质量: 519.67648
• 单一同位素质量: 519.28857744
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(OCc2ccccc2)ccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C34H37N3O2/c1-35-34(38)33-21-30(36-22-27-14-11-19-31(20-27)39-25-26-12-5-2-6-13-26)23-37(33)24-32(28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-20,30,32-33,36H,21-25H2,1H3,(H,35,38)/t30-,33+/m1/s1
• InChIKey: AXZWDTOMAKHSOF-NDKRRWIDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.638659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.084627
• LogD (pH = 7.4): 3.9290328
• Log P: 5.683827
• 摩尔折射率: 157.4505 cm^3
• 极化性: 61.724934 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.21
• LOG S: -6.02
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11