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

• ChemBase编号: 670961
• 分子式: C29H39N3O4S2
• 平均质量: 557.76766
• 单一同位素质量: 557.23819874
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C3CCN(CC3)CCc3ccccc3)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)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C29H39N3O4S2/c1-36-25-7-9-26(10-8-25)37-27-19-28(29(33)30-23-14-18-38(34,35)21-23)32(20-27)24-12-16-31(17-13-24)15-11-22-5-3-2-4-6-22/h2-10,23-24,27-28H,11-21H2,1H3,(H,30,33)/t23?,27-,28+/m1/s1
• InChIKey: FLADNONWENTCOD-ISJPVSPGSA-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-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-1-[1-(2-phenylethyl)-4-piperidinyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.882558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3721802
• LogD (pH = 7.4): 0.0798805
• Log P: 2.0518255
• 摩尔折射率: 153.9597 cm^3
• 极化性: 61.12145 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8