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

• ChemBase编号: 399584
• 分子式: C31H30N4O2S
• 平均质量: 522.6605
• 单一同位素质量: 522.20894722
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc2c(c1)cccc2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C31H30N4O2S/c1-37-26-11-13-27(14-12-26)38-28-17-29(31(36)32-18-25-20-34-15-5-4-8-30(34)33-25)35(21-28)19-22-9-10-23-6-2-3-7-24(23)16-22/h2-16,20,28-29H,17-19,21H2,1H3,(H,32,36)/t28-,29+/m1/s1
• InChIKey: IHLPWWOJITUIAO-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.533281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9328996
• LogD (pH = 7.4): 4.019268
• Log P: 4.538
• 摩尔折射率: 153.6216 cm^3
• 极化性: 60.475464 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.56
• LOG S: -6.44
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7