2-(6-hydroxy-4-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1,4-diazepan-1-yl)acetic acid

• ChemBase编号: 753868
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: N1(CC(=O)O)CC(CN(CC(=O)NCc2sccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CC(=O)O)CC(=O)NCc1cccs1
• InChI: InChI=1S/C14H21N3O4S/c18-11-7-16(3-4-17(8-11)10-14(20)21)9-13(19)15-6-12-2-1-5-22-12/h1-2,5,11,18H,3-4,6-10H2,(H,15,19)(H,20,21)
• InChIKey: UJZSYMGRTNPALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-4-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1,4-diazepan-1-yl)acetic acid
• IUPAC传统名: (6-hydroxy-4-{[(thiophen-2-ylmethyl)carbamoyl]methyl}-1,4-diazepan-1-yl)acetic acid
• 别名: (6-hydroxy-4-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2729071
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3120887
• LogD (pH = 7.4): -3.325844
• Log P: -3.310608
• 摩尔折射率: 82.3913 cm^3
• 极化性: 32.160206 Å^3
• 极化表面积: 93.11 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: 6
• 质子供体: 3
• Log P: 0.24
• LOG S: -5.17
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6