2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepan-6-yl)acetic acid

• ChemBase编号: 766865
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C14H17N3O3S/c18-13(19)5-9-7-15-2-3-17(8-9)14(20)11-6-12-10(16-11)1-4-21-12/h1,4,6,9,15-16H,2-3,5,7-8H2,(H,18,19)
• InChIKey: YRPVUJGIEVIMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepan-6-yl)acetic acid
• IUPAC传统名: (1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepan-6-yl)acetic acid
• 别名: [1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1,4-diazepan-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.84104
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2240877
• LogD (pH = 7.4): -2.170154
• Log P: -2.1620848
• 摩尔折射率: 79.0873 cm^3
• 极化性: 31.250732 Å^3
• 极化表面积: 85.43 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: 3
• Log P: 0.29
• LOG S: -3.0
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3