(2S,4S)-N,N-diethyl-1-(naphthalen-2-ylmethyl)-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 816791
• 分子式: C33H37N3O
• 平均质量: 491.66638
• 单一同位素质量: 491.29366282
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NCc1ccc(cc1)c1ccccc1)CC
• InChI: InChI=1S/C33H37N3O/c1-3-35(4-2)33(37)32-21-31(24-36(32)23-26-16-19-28-12-8-9-13-30(28)20-26)34-22-25-14-17-29(18-15-25)27-10-6-5-7-11-27/h5-20,31-32,34H,3-4,21-24H2,1-2H3/t31-,32-/m0/s1
• InChIKey: DRCVVJDMRCORDG-ACHIHNKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5274177
• LogD (pH = 7.4): 4.0870357
• Log P: 5.903581
• 摩尔折射率: 153.0334 cm^3
• 极化性: 62.409374 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 7.29
• LOG S: -5.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7