(2S,4S)-4-(4-{2-[(3-methylthiophen-2-yl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 608127
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)O)C(NC(=O)c1c(ccs1)C)(C)C
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1sccc1C)(C)C
• InChI: InChI=1S/C16H21N5O3S/c1-9-4-5-25-13(9)14(22)18-16(2,3)12-8-21(20-19-12)10-6-11(15(23)24)17-7-10/h4-5,8,10-11,17H,6-7H2,1-3H3,(H,18,22)(H,23,24)/t10-,11-/m0/s1
• InChIKey: FOJDFAPDWCVGGM-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{2-[(3-methylthiophen-2-yl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(4-{2-[(3-methylthiophen-2-yl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-[4-(1-methyl-1-{[(3-methyl-2-thienyl)carbonyl]amino}ethyl)-1H-1,2,3-triazol-1-yl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.4167339
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8694317
• LogD (pH = 7.4): -0.86977637
• Log P: -0.8694215
• 摩尔折射率: 103.6431 cm^3
• 极化性: 35.275368 Å^3
• 极化表面积: 109.14 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: 6
• 质子供体: 3
• Log P: 0.52
• LOG S: -4.36
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 5