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

• ChemBase编号: 510092
• 分子式: C28H32N2O5S2
• 平均质量: 540.69408
• 单一同位素质量: 540.17526413
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(Cc3c4c(ccc3OC)cccc4)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)NC1CCS(=O)(=O)C1)Sc1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C28H32N2O5S2/c1-34-21-8-10-22(11-9-21)36-23-15-26(28(31)29-20-13-14-37(32,33)18-20)30(16-23)17-25-24-6-4-3-5-19(24)7-12-27(25)35-2/h3-12,20,23,26H,13-18H2,1-2H3,(H,29,31)/t20?,23-,26+/m1/s1
• InChIKey: DZBWTCVUDPPXIU-JRPNRKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8501246
• LogD (pH = 7.4): 2.545631
• Log P: 2.5681636
• 摩尔折射率: 146.667 cm^3
• 极化性: 59.36309 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.39
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6