(2S)-N-[3-(3-methylphenyl)phenyl]-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 544964
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(N1[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N1CCOCC1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O3/c1-17-5-2-6-18(15-17)19-7-3-8-20(16-19)24-22(27)21-9-4-10-26(21)23(28)25-11-13-29-14-12-25/h2-3,5-8,15-16,21H,4,9-14H2,1H3,(H,24,27)/t21-/m0/s1
• InChIKey: VWVFGSWAGMOBSX-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(3-methylphenyl)phenyl]-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(3-methylphenyl)phenyl]-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-(3'-methylbiphenyl-3-yl)-1-(morpholin-4-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.207245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0030556
• LogD (pH = 7.4): 3.003055
• Log P: 3.0030556
• 摩尔折射率: 113.6295 cm^3
• 极化性: 44.227642 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3