(2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 635471
• 分子式: C30H34N4O3S
• 平均质量: 530.68096
• 单一同位素质量: 530.23516197
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cc(C)c(cc1C)OC)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C30H34N4O3S/c1-20-14-28(37-4)21(2)13-22(20)17-34-19-26(38-25-10-8-24(36-3)9-11-25)15-27(34)30(35)31-16-23-18-33-12-6-5-7-29(33)32-23/h5-14,18,26-27H,15-17,19H2,1-4H3,(H,31,35)/t26-,27+/m1/s1
• InChIKey: CWRVEYUJDXSZIP-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.365391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9243315
• LogD (pH = 7.4): 3.9784844
• Log P: 4.4176946
• 摩尔折射率: 153.717 cm^3
• 极化性: 58.975586 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.26
• LOG S: -6.37
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7