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

• ChemBase编号: 330337
• 分子式: C30H30N4OS2
• 平均质量: 526.7154
• 单一同位素质量: 526.1861036
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: Cc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C30H30N4OS2/c1-20-8-7-9-21(14-20)17-34-19-24(37-30-31-25-11-4-5-12-26(25)32-30)16-27(34)29(35)33(2)18-23-15-22-10-3-6-13-28(22)36-23/h3-15,24,27H,16-19H2,1-2H3,(H,31,32)/t24-,27+/m1/s1
• InChIKey: PBIWPKFAAXKTDX-SQHAQQRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.427762
• LogD (pH = 7.4): 6.122546
• Log P: 6.5544887
• 摩尔折射率: 152.7979 cm^3
• 极化性: 61.63435 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 7.02
• LOG S: -7.14
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7