N-(1,3-benzothiazol-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 345160
• 分子式: C28H26N4O3S
• 平均质量: 498.59604
• 单一同位素质量: 498.17256171
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nc2c(s1)cccc2)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H26N4O3S/c1-31(19-24-30-22-12-5-6-13-23(22)36-24)25(33)17-28(20-9-3-2-4-10-20)18-26(34)32(27(28)35)16-14-21-11-7-8-15-29-21/h2-13,15H,14,16-19H2,1H3
• InChIKey: HDHMMFCRNVIPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.946914
• LogD (pH = 7.4): 2.9903119
• Log P: 2.9908962
• 摩尔折射率: 135.8738 cm^3
• 极化性: 54.08486 Å^3
• 极化表面积: 83.47 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: 0
• Log P: 2.75
• LOG S: -5.94
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 8