(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 365134
• 分子式: C25H26N4OS3
• 平均质量: 494.69514
• 单一同位素质量: 494.12687447
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1cscc1
• Canonical SMILES: Cc1ccnc(n1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C)Cc1cscc1
• InChI: InChI=1S/C25H26N4OS3/c1-17-7-9-26-25(27-17)33-21-12-22(29(15-21)13-18-8-10-31-16-18)24(30)28(2)14-20-11-19-5-3-4-6-23(19)32-20/h3-11,16,21-22H,12-15H2,1-2H3/t21-,22+/m1/s1
• InChIKey: NAVQLZJDCMOKGS-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-N-methyl-4-[(4-methyl-2-pyrimidinyl)thio]-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4152632
• LogD (pH = 7.4): 4.6395435
• Log P: 4.737647
• 摩尔折射率: 137.6805 cm^3
• 极化性: 54.116108 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7