(2S,4R)-4-amino-N-(1-benzothiophen-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 838147
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: N1[C@H](C(=O)NCc2cc3c(scc3)cc2)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H17N3OS/c15-11-6-12(16-8-11)14(18)17-7-9-1-2-13-10(5-9)3-4-19-13/h1-5,11-12,16H,6-8,15H2,(H,17,18)/t11-,12+/m1/s1
• InChIKey: XAGHDBQDXQTAOK-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-(1-benzothiophen-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-(1-benzothiophen-5-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-(1-benzothien-5-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.463553
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.755756
• LogD (pH = 7.4): -1.6254555
• Log P: 0.66551054
• 摩尔折射率: 75.7113 cm^3
• 极化性: 31.07239 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 3
• Log P: 1.76
• LOG S: -2.71
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3