(2S,4R)-4-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 751168
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: C(=O)([C@H]1NC[C@@H](C1)N)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@H]1NC[C@@H](C1)N)Cc1ccc(s1)C
• InChI: InChI=1S/C14H21N3OS/c1-3-6-17(9-12-5-4-10(2)19-12)14(18)13-7-11(15)8-16-13/h3-5,11,13,16H,1,6-9,15H2,2H3/t11-,13+/m1/s1
• InChIKey: HAXOSEPFDARQCJ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-allyl-4-amino-N-[(5-methyl-2-thienyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1302102
• LogD (pH = 7.4): -0.9977005
• Log P: 1.3031539
• 摩尔折射率: 78.3768 cm^3
• 极化性: 30.603207 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5