methyl 4-{[(2S,4R)-2-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 632280
• 分子式: C29H30N4O4S
• 平均质量: 530.6379
• 单一同位素质量: 530.19877646
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(=O)OC)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H30N4O4S/c1-36-23-10-12-24(13-11-23)38-25-15-26(28(34)30-16-22-18-32-14-4-3-5-27(32)31-22)33(19-25)17-20-6-8-21(9-7-20)29(35)37-2/h3-14,18,25-26H,15-17,19H2,1-2H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: PFZNGMPXGFGGSQ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-2-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-2-({imidazo[1,2-a]pyridin-2-ylmethyl}carbamoyl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-({(2S,4R)-2-{[(imidazo[1,2-a]pyridin-2-ylmethyl)amino]carbonyl}-4-[(4-methoxyphenyl)thio]-1-pyrrolidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.141361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5226991
• LogD (pH = 7.4): 3.3483424
• Log P: 3.552
• 摩尔折射率: 149.1967 cm^3
• 极化性: 57.345917 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.82
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8