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

• ChemBase编号: 460370
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H33N3O3/c1-18(2)27-17-20(15-23(27)24(28)25-12-13-29-3)26-16-19-8-7-11-22(14-19)30-21-9-5-4-6-10-21/h4-11,14,18,20,23,26H,12-13,15-17H2,1-3H3,(H,25,28)/t20-,23+/m1/s1
• InChIKey: XVUYPLQPZGAEPH-OFNKIYASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.337897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.421145
• LogD (pH = 7.4): 1.1451521
• Log P: 2.8318088
• 摩尔折射率: 118.8922 cm^3
• 极化性: 46.98191 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: 4.22
• LOG S: -2.7
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8