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

• ChemBase编号: 575189
• 分子式: C25H29ClN2O4S2
• 平均质量: 521.09176
• 单一同位素质量: 520.1257271
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C/C(=C/c3ccccc3)/Cl)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C25H29ClN2O4S2/c1-32-21-7-9-22(10-8-21)33-23-14-24(25(29)27-20-11-12-34(30,31)17-20)28(16-23)15-19(26)13-18-5-3-2-4-6-18/h2-10,13,20,23-24H,11-12,14-17H2,1H3,(H,27,29)/b19-13-/t20?,23-,24+/m1/s1
• InChIKey: LBFZVGBJYVMTIY-QNSDDMBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5406153
• LogD (pH = 7.4): 2.5824761
• Log P: 2.583037
• 摩尔折射率: 138.7884 cm^3
• 极化性: 54.70609 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.54
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7