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

• ChemBase编号: 496595
• 分子式: C30H31N3O
• 平均质量: 449.58664
• 单一同位素质量: 449.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O/c1-31-30(34)29-18-27(21-33(29)20-26-12-7-11-25-10-5-6-13-28(25)26)32-19-22-14-16-24(17-15-22)23-8-3-2-4-9-23/h2-17,27,29,32H,18-21H2,1H3,(H,31,34)/t27-,29-/m0/s1
• InChIKey: PMRIDUJUPYUJCP-YTMVLYRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.956775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5537993
• LogD (pH = 7.4): 3.1466517
• Log P: 4.9662895
• 摩尔折射率: 138.6395 cm^3
• 极化性: 56.869907 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.8
• LOG S: -4.79
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7