(2S)-1-(3-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 817572
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)c2cc(NCc3c(ccs3)C)ccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C18H21N3O2S/c1-12-7-9-24-16(12)11-20-14-5-2-4-13(10-14)18(23)21-8-3-6-15(21)17(19)22/h2,4-5,7,9-10,15,20H,3,6,8,11H2,1H3,(H2,19,22)/t15-/m0/s1
• InChIKey: VBUIFNRXOFTIMQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(3-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(3-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-(3-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.717152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1827698
• LogD (pH = 7.4): 2.1835763
• Log P: 2.1835866
• 摩尔折射率: 96.8604 cm^3
• 极化性: 35.848698 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5