4-[(3S,4S)-4-hydroxy-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazin-2-one

• ChemBase编号: 773056
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1([C@@H]2[C@H](CN(C2)Cc2sc(cc2)c2ccccc2)O)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)[C@H]1CN(C[C@@H]1O)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-17-12-21(11-16(17)22-9-8-20-19(24)13-22)10-15-6-7-18(25-15)14-4-2-1-3-5-14/h1-7,16-17,23H,8-13H2,(H,20,24)/t16-,17-/m0/s1
• InChIKey: PDUYVSSYDKMWLX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-4-hydroxy-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazin-2-one
• IUPAC传统名: 4-[(3S,4S)-4-hydroxy-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazin-2-one
• 别名: 4-{(3S*,4S*)-4-hydroxy-1-[(5-phenyl-2-thienyl)methyl]-3-pyrrolidinyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.879596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4062907
• LogD (pH = 7.4): 0.3449146
• Log P: 1.4711989
• 摩尔折射率: 98.9282 cm^3
• 极化性: 39.92715 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.38
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4