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

• ChemBase编号: 409210
• 分子式: C32H32N4O3S
• 平均质量: 552.68648
• 单一同位素质量: 552.2195119
• SMILES: N1(Cc2c3c(ccc2OC)cccc3)[C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(OC)ccc2c1cccc2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C32H32N4O3S/c1-38-24-11-13-25(14-12-24)40-26-17-29(32(37)33-18-23-19-35-16-6-5-9-31(35)34-23)36(20-26)21-28-27-8-4-3-7-22(27)10-15-30(28)39-2/h3-16,19,26,29H,17-18,20-21H2,1-2H3,(H,33,37)/t26-,29+/m1/s1
• InChIKey: TXHJMMGIVWRCSS-UHSQPCAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.460664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8032788
• LogD (pH = 7.4): 3.8858883
• Log P: 4.3803287
• 摩尔折射率: 160.0848 cm^3
• 极化性: 62.97106 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: 5.48
• LOG S: -6.42
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7