1-cyclopropanecarbonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 556149
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: N1(C(=O)C2CC2)CC(C(=O)O)CN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)C1CC1)Cc1cccs1
• InChI: InChI=1S/C15H20N2O3S/c18-14(11-3-4-11)17-6-5-16(8-12(9-17)15(19)20)10-13-2-1-7-21-13/h1-2,7,11-12H,3-6,8-10H2,(H,19,20)
• InChIKey: XCGKLWGRJHEPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-cyclopropanecarbonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(cyclopropylcarbonyl)-4-(2-thienylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.91703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3466848
• LogD (pH = 7.4): -1.3913584
• Log P: -1.3418568
• 摩尔折射率: 80.052 cm^3
• 极化性: 31.081285 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.93
• LOG S: -2.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4