1-{3-[(3S,4S)-3-hydroxy-4-(4-methanesulfonylpiperazin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 339533
• 分子式: C17H26N4O5S
• 平均质量: 398.47714
• 单一同位素质量: 398.16239095
• SMILES: S(=O)(=O)(N1CCN([C@H]2CN(C(=O)CCn3c(=O)cccc3)C[C@@H]2O)CC1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)S(=O)(=O)C)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C17H26N4O5S/c1-27(25,26)21-10-8-18(9-11-21)14-12-20(13-15(14)22)17(24)5-7-19-6-3-2-4-16(19)23/h2-4,6,14-15,22H,5,7-13H2,1H3/t14-,15-/m0/s1
• InChIKey: OLNLUXSNWLDSNU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4S)-3-hydroxy-4-(4-methanesulfonylpiperazin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3S,4S)-3-hydroxy-4-(4-methanesulfonylpiperazin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-(3-{(3S*,4S*)-3-hydroxy-4-[4-(methylsulfonyl)-1-piperazinyl]-1-pyrrolidinyl}-3-oxopropyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.165632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9060373
• LogD (pH = 7.4): -2.5651083
• Log P: -2.5584521
• 摩尔折射率: 100.9467 cm^3
• 极化性: 39.36237 Å^3
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.04
• LOG S: -1.67
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 4