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

• ChemBase编号: 490848
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@@H]1[C@H](CN(C1)CCC(=O)O)C(C)C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCc1n[nH]c(c1C)C)CCC(=O)O)C
• InChI: InChI=1S/C18H30N4O3/c1-11(2)14-9-22(8-7-18(24)25)10-16(14)19-17(23)6-5-15-12(3)13(4)20-21-15/h11,14,16H,5-10H2,1-4H3,(H,19,23)(H,20,21)(H,24,25)/t14-,16+/m1/s1
• InChIKey: NXDRVWHPUJIPLJ-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6920183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4783444
• LogD (pH = 7.4): -1.4769598
• Log P: -1.4745417
• 摩尔折射率: 97.0757 cm^3
• 极化性: 37.14707 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.02
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 8