(2S,4S)-1-(2,2-diphenylethyl)-N-methyl-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 373966
• 分子式: C31H33N3O
• 平均质量: 463.61322
• 单一同位素质量: 463.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc2c(cc1)cccc2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H33N3O/c1-32-31(35)30-19-28(33-20-23-16-17-24-10-8-9-15-27(24)18-23)21-34(30)22-29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-18,28-30,33H,19-22H2,1H3,(H,32,35)/t28-,30-/m0/s1
• InChIKey: OUXSIWLHAIIBRU-JDXGNMNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,2-diphenylethyl)-N-methyl-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,2-diphenylethyl)-N-methyl-4-[(naphthalen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,2-diphenylethyl)-N-methyl-4-[(2-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.91208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4565955
• LogD (pH = 7.4): 3.163873
• Log P: 5.106502
• 摩尔折射率: 142.8249 cm^3
• 极化性: 57.20273 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.7
• LOG S: -5.06
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8