(2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 336705
• 分子式: C25H28N4OS
• 平均质量: 432.58102
• 单一同位素质量: 432.19838254
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1nccc(n1)C)N(C)C
• InChI: InChI=1S/C25H28N4OS/c1-18-13-14-26-25(27-18)31-22-15-23(24(30)28(2)3)29(17-22)16-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-14,22-23H,15-17H2,1-3H3/t22-,23+/m1/s1
• InChIKey: OHDNLCYMQKTCLT-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-biphenylylmethyl)-N,N-dimethyl-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9231015
• LogD (pH = 7.4): 3.5418425
• Log P: 3.871493
• 摩尔折射率: 127.9741 cm^3
• 极化性: 50.70159 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6