(2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 711042
• 分子式: C24H27ClN4O3S
• 平均质量: 487.01418
• 单一同位素质量: 486.14923942
• SMILES: N1([C@H](C(=O)N(Cc2[nH]ncc2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1ccn[nH]1)C)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C24H27ClN4O3S/c1-28(14-18-9-10-26-27-18)24(31)22-12-21(33-20-6-4-19(32-2)5-7-20)15-29(22)13-16-11-17(25)3-8-23(16)30/h3-11,21-22,30H,12-15H2,1-2H3,(H,26,27)/t21-,22+/m1/s1
• InChIKey: MZQBMXGTBNAZNR-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(2H-pyrazol-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(5-chloro-2-hydroxybenzyl)-4-[(4-methoxyphenyl)thio]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.386877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3547853
• LogD (pH = 7.4): 2.9083295
• Log P: 3.0035567
• 摩尔折射率: 133.0625 cm^3
• 极化性: 51.09427 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.03
• LOG S: -4.37
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7