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

• ChemBase编号: 777903
• 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)NCc1ccc(OCc2ccccc2)cc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H37N3O2/c1-35-34(38)33-21-30(36-22-26-17-19-31(20-18-26)39-25-27-11-5-2-6-12-27)23-37(33)24-32(28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-20,30,32-33,36H,21-25H2,1H3,(H,35,38)/t30-,33+/m1/s1
• InChIKey: MZTXJQAPIUTVMR-NDKRRWIDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.762964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0508308
• LogD (pH = 7.4): 3.869228
• Log P: 5.683827
• 摩尔折射率: 157.4505 cm^3
• 极化性: 61.7249 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: -6.03
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11