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

• ChemBase编号: 446595
• 分子式: C30H36N4O2S
• 平均质量: 516.69744
• 单一同位素质量: 516.25589741
• SMILES: N1([C@H](C(=O)NCc2nc3n(c2)cccc3)C[C@H](C1)Sc1ccc(cc1)OC)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)C1C2CC3CC1CC(C2)C3)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C30H36N4O2S/c1-36-24-5-7-25(8-6-24)37-26-15-27(30(35)31-16-23-17-33-9-3-2-4-28(33)32-23)34(18-26)29-21-11-19-10-20(13-21)14-22(29)12-19/h2-9,17,19-22,26-27,29H,10-16,18H2,1H3,(H,31,35)/t19?,20?,21?,22?,26-,27+,29?/m1/s1
• InChIKey: WPKJHLMYZHXGSJ-DMZDNULSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3572422
• LogD (pH = 7.4): 2.2512412
• Log P: 3.9998527
• 摩尔折射率: 148.009 cm^3
• 极化性: 57.725353 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.21
• LOG S: -6.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6