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

• ChemBase编号: 508494
• 分子式: C29H32N2O5S2
• 平均质量: 552.70478
• 单一同位素质量: 552.17526413
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2cc(Oc3ccccc3)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C29H32N2O5S2/c1-35-23-10-12-26(13-11-23)37-27-17-28(29(32)30-22-14-15-38(33,34)20-22)31(19-27)18-21-6-5-9-25(16-21)36-24-7-3-2-4-8-24/h2-13,16,22,27-28H,14-15,17-20H2,1H3,(H,30,32)/t22?,27-,28+/m1/s1
• InChIKey: YMDIHKGHWMPSFR-MYDYDDKHSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.58
• LOG S: -4.94
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 149.9944 cm^3
• 极化性: 59.675236 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 14.518427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.899911
• LogD (pH = 7.4): 3.2302854
• Log P: 3.2366455