(2S,4R)-1-(adamantan-2-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 661205
• 分子式: C26H36N2O4S2
• 平均质量: 504.70504
• 单一同位素质量: 504.21164964
• SMILES: N1([C@H](C(=O)NC2CS(=O)(=O)CC2)C[C@H](C1)Sc1ccc(cc1)OC)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H36N2O4S2/c1-32-21-2-4-22(5-3-21)33-23-13-24(26(29)27-20-6-7-34(30,31)15-20)28(14-23)25-18-9-16-8-17(11-18)12-19(25)10-16/h2-5,16-20,23-25H,6-15H2,1H3,(H,27,29)/t16?,17?,18?,19?,20?,23-,24+,25?/m1/s1
• InChIKey: LKCGXUCXTGLVCU-NAFXHPQVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(adamantan-2-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(adamantan-2-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-adamantyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.31
• LOG S: -4.42
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.22338703
• LogD (pH = 7.4): 1.8491348
• Log P: 2.1876876
• 摩尔折射率: 134.5912 cm^3
• 极化性: 54.155293 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 14.901237
• 质子受体: 5
• 质子供体: 1