3-[(3R,4S)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 725794
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1c(n[nH]c1C)CCC(=O)N[C@@H]1[C@H](CN(C1)CCC(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H27N5O3/c1-10(2)12-8-21(7-6-16(23)24)9-13(12)18-15(22)5-4-14-17-11(3)19-20-14/h10,12-13H,4-9H2,1-3H3,(H,18,22)(H,23,24)(H,17,19,20)/t12-,13+/m1/s1
• InChIKey: QLCZTTDFJMCQOL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3S,4R)-3-isopropyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]pyrrolidin-1-yl]propanoic acid
• 别名: 3-((3S*,4R*)-3-isopropyl-4-{[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]amino}-1-pyrrolidinyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7208743
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4504504
• LogD (pH = 7.4): -2.4561477
• Log P: -2.4467456
• 摩尔折射率: 90.5325 cm^3
• 极化性: 34.53722 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.93
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 8