N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-2-ylsulfanyl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 552479
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CSc1ncccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CSc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c1-14-6-8-16(9-7-14)17-11-23(12-18(17)22-15(2)24)20(25)13-26-19-5-3-4-10-21-19/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)/t17-,18+/m0/s1
• InChIKey: DMZITKOJCPWJBT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-2-ylsulfanyl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(pyridin-2-ylsulfanyl)acetyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(2-pyridinylthio)acetyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.335502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8790733
• LogD (pH = 7.4): 1.8818846
• Log P: 1.8819206
• 摩尔折射率: 104.3341 cm^3
• 极化性: 40.268658 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5