(3E)-1-[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]hex-3-en-1-one

• ChemBase编号: 445376
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C[C@H](N2CCN(Cc3ncccc3)CC2)[C@H](C1)O)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1C[C@@H]([C@H](C1)N1CCN(CC1)Cc1ccccn1)O
• InChI: InChI=1S/C20H30N4O2/c1-2-3-4-8-20(26)24-15-18(19(25)16-24)23-12-10-22(11-13-23)14-17-7-5-6-9-21-17/h3-7,9,18-19,25H,2,8,10-16H2,1H3/b4-3+/t18-,19-/m0/s1
• InChIKey: WNDKYXYYNAQNBQ-YQHFQFMOSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]hex-3-en-1-one
• IUPAC传统名: (3E)-1-[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]hex-3-en-1-one
• 别名: (3S*,4S*)-1-[(3E)-3-hexenoyl]-4-[4-(2-pyridinylmethyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.16562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86880416
• LogD (pH = 7.4): 0.60434103
• Log P: 0.8013279
• 摩尔折射率: 103.4722 cm^3
• 极化性: 40.232227 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.52
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6