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

• ChemBase编号: 382699
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)CC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H34N4O2S/c1-33-22-10-12-23(13-11-22)34-24-15-25(31(19-24)17-20-7-3-2-4-8-20)27(32)28-16-21-18-30-14-6-5-9-26(30)29-21/h5-6,9-14,18,20,24-25H,2-4,7-8,15-17,19H2,1H3,(H,28,32)/t24-,25+/m1/s1
• InChIKey: HDGPZUQMGOFGDW-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.556933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6718175
• LogD (pH = 7.4): 2.7881787
• Log P: 3.9383333
• 摩尔折射率: 138.3038 cm^3
• 极化性: 53.6582 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.29
• LOG S: -5.7
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7