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

• ChemBase编号: 520764
• 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)NCc1c2c(ccc1)cccc2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C31H33N3O/c1-32-31(35)30-19-27(33-20-26-17-10-16-23-15-8-9-18-28(23)26)21-34(30)22-29(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-18,27,29-30,33H,19-22H2,1H3,(H,32,35)/t27-,30-/m0/s1
• InChIKey: SGMABZNDKRBTLB-FIBWVYCGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.854594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.355296
• LogD (pH = 7.4): 2.9622393
• Log P: 5.106502
• 摩尔折射率: 142.8249 cm^3
• 极化性: 57.203506 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: -4.85
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8