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

• ChemBase编号: 844018
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-18(2)27-17-22(15-23(27)24(28)25-13-14-29-3)26-16-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,18,22-23,26H,13-17H2,1-3H3,(H,25,28)/t22-,23+/m1/s1
• InChIKey: QGWUXEXQCMLENT-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.723571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32068905
• LogD (pH = 7.4): 1.1678826
• Log P: 2.978747
• 摩尔折射率: 117.7876 cm^3
• 极化性: 47.65259 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -3.06
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7