(2S,4R)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 517143
• 分子式: C28H35N3O2S
• 平均质量: 477.6614
• 单一同位素质量: 477.24499838
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@H](C1)Sc1ccc(cc1)OC)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H35N3O2S/c1-33-23-4-6-24(7-5-23)34-25-14-26(28(32)30-16-18-3-2-8-29-15-18)31(17-25)27-21-10-19-9-20(12-21)13-22(27)11-19/h2-8,15,19-22,25-27H,9-14,16-17H2,1H3,(H,30,32)/t19?,20?,21?,22?,25-,26+,27?/m1/s1
• InChIKey: SXOQYRYKVPTMFL-YSOGYCHQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(adamantan-2-yl)-4-[(4-methoxyphenyl)sulfanyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-adamantyl)-4-[(4-methoxyphenyl)thio]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.007069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59549046
• LogD (pH = 7.4): 2.1507947
• Log P: 3.9144046
• 摩尔折射率: 136.4959 cm^3
• 极化性: 53.87048 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6