(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 856074
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C30H35N3O3/c1-35-15-14-31-30(34)29-19-25(21-33(29)26-17-23-9-5-6-10-24(23)18-26)32-20-22-8-7-13-28(16-22)36-27-11-3-2-4-12-27/h2-13,16,25-26,29,32H,14-15,17-21H2,1H3,(H,31,34)/t25-,29-/m0/s1
• InChIKey: UWHDXBFQWGGZDH-SVEHJYQDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3341675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85273445
• LogD (pH = 7.4): 2.4787447
• Log P: 4.1712155
• 摩尔折射率: 142.0722 cm^3
• 极化性: 55.703068 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.28
• LOG S: -4.7
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9