3-amino-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 857732
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C1(C(=O)O)(CN(Cc2sc(cc2)CN2CCCCC2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C16H25N3O2S/c17-16(15(20)21)6-9-19(12-16)11-14-5-4-13(22-14)10-18-7-2-1-3-8-18/h4-5H,1-3,6-12,17H2,(H,20,21)
• InChIKey: AKNHYXQMLOLWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8724599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5348387
• LogD (pH = 7.4): -2.1174326
• Log P: -1.1196035
• 摩尔折射率: 88.6002 cm^3
• 极化性: 34.71724 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -4.68
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5