N-[3-(4-{[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide

• ChemBase编号: 356741
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N[C@@H]1CS(=O)(=O)C[C@H]1O)CCCc1ccccc1
• InChI: InChI=1S/C25H33N3O4S/c29-24-18-33(31,32)17-23(24)26-20-12-14-28(15-13-20)22-10-5-9-21(16-22)27-25(30)11-4-8-19-6-2-1-3-7-19/h1-3,5-7,9-10,16,20,23-24,26,29H,4,8,11-15,17-18H2,(H,27,30)/t23-,24-/m1/s1
• InChIKey: OTRCSUBNHBYALG-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• IUPAC传统名: N-[3-(4-{[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• 别名: N-[3-(4-{[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]amino}-1-piperidinyl)phenyl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.570548
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.84804523
• LogD (pH = 7.4): 0.8802697
• Log P: 1.7760243
• 摩尔折射率: 130.6644 cm^3
• 极化性: 51.065105 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.06
• LOG S: -5.15
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8