(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[(3-methylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 341635
• 分子式: C27H28N4OS2
• 平均质量: 488.66742
• 单一同位素质量: 488.17045354
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1ncccn1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1ncccn1
• InChI: InChI=1S/C27H28N4OS2/c1-19-7-5-8-20(13-19)16-31-18-23(34-27-28-11-6-12-29-27)15-24(31)26(32)30(2)17-22-14-21-9-3-4-10-25(21)33-22/h3-14,23-24H,15-18H2,1-2H3/t23-,24+/m1/s1
• InChIKey: XVVCENCUYVBJQE-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[(3-methylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[(3-methylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-N-methyl-1-(3-methylbenzyl)-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6708915
• LogD (pH = 7.4): 5.139967
• Log P: 5.3392563
• 摩尔折射率: 141.0244 cm^3
• 极化性: 55.48923 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.14
• LOG S: -5.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7