(2S,4S)-1-benzyl-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 345388
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-27-26(30)25-16-22(19-29(25)18-20-9-4-2-5-10-20)28-17-21-11-8-14-24(15-21)31-23-12-6-3-7-13-23/h2-15,22,25,28H,16-19H2,1H3,(H,27,30)/t22-,25-/m0/s1
• InChIKey: UXEBXVVMVGINET-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-N-methyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-N-methyl-4-[(3-phenoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.63714707
• LogD (pH = 7.4): 2.1479526
• Log P: 3.8298743
• 摩尔折射率: 123.2939 cm^3
• 极化性: 48.546486 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.514149
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 4.83
• LOG S: -3.32
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4