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

• ChemBase编号: 354371
• 分子式: C24H26N4OS3
• 平均质量: 482.68444
• 单一同位素质量: 482.12687447
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1cscc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cscc1)Sc1nccn1C)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C24H26N4OS3/c1-26-9-8-25-24(26)32-20-12-21(28(15-20)13-17-7-10-30-16-17)23(29)27(2)14-19-11-18-5-3-4-6-22(18)31-19/h3-11,16,20-21H,12-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: SNBZNICEPUVHAL-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.933427
• LogD (pH = 7.4): 4.479356
• Log P: 4.640457
• 摩尔折射率: 133.8035 cm^3
• 极化性: 52.70525 Å^3
• 极化表面积: 41.37 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: 4.59
• LOG S: -5.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7