4-[(3R,4S)-3-(1-methyl-1H-pyrazole-4-amido)-4-(propan-2-yl)pyrrolidin-1-yl]butanoic acid

• ChemBase编号: 357890
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCCC(=O)O)C(C)C)cn(nc1)C
• Canonical SMILES: OC(=O)CCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C16H26N4O3/c1-11(2)13-9-20(6-4-5-15(21)22)10-14(13)18-16(23)12-7-17-19(3)8-12/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,18,23)(H,21,22)/t13-,14+/m1/s1
• InChIKey: SYLFXWPMKRBKDY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-(1-methyl-1H-pyrazole-4-amido)-4-(propan-2-yl)pyrrolidin-1-yl]butanoic acid
• IUPAC传统名: 4-[(3S,4R)-3-isopropyl-4-(1-methylpyrazole-4-amido)pyrrolidin-1-yl]butanoic acid
• 别名: 4-((3S*,4R*)-3-isopropyl-4-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}-1-pyrrolidinyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 4.035835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0842
• LogD (pH = 7.4): -2.0771444
• Log P: -2.0743756
• 摩尔折射率: 98.6272 cm^3
• 极化性: 33.34921 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.06
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7