2-(3-oxopiperazin-1-yl)-2-(thianthren-1-yl)acetic acid

• ChemBase编号: 631355
• 分子式: C18H16N2O3S2
• 平均质量: 372.46124
• 单一同位素质量: 372.06023438
• SMILES: c12c(C(N3CC(=O)NCC3)C(=O)O)cccc2Sc2c(S1)cccc2
• Canonical SMILES: O=C1NCCN(C1)C(c1cccc2c1Sc1ccccc1S2)C(=O)O
• InChI: InChI=1S/C18H16N2O3S2/c21-15-10-20(9-8-19-15)16(18(22)23)11-4-3-7-14-17(11)25-13-6-2-1-5-12(13)24-14/h1-7,16H,8-10H2,(H,19,21)(H,22,23)
• InChIKey: JASFTGYYXCMUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxopiperazin-1-yl)-2-(thianthren-1-yl)acetic acid
• IUPAC传统名: (3-oxopiperazin-1-yl)(thianthren-1-yl)acetic acid
• 别名: (3-oxopiperazin-1-yl)(thianthren-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.4871268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7294851
• LogD (pH = 7.4): -0.63982564
• Log P: 1.7974246
• 摩尔折射率: 100.5753 cm^3
• 极化性: 38.841118 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -7.41
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3