3-[(3R,4S)-3-(4-chloro-1,5-dimethyl-1H-pyrazole-3-amido)-4-cyclopropylpyrrolidin-1-yl]propanoic acid

• ChemBase编号: 654377
• 分子式: C16H23ClN4O3
• 平均质量: 354.83182
• 单一同位素质量: 354.1458683
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C16H23ClN4O3/c1-9-14(17)15(19-20(9)2)16(24)18-12-8-21(6-5-13(22)23)7-11(12)10-3-4-10/h10-12H,3-8H2,1-2H3,(H,18,24)(H,22,23)/t11-,12+/m1/s1
• InChIKey: UJCAXEJOUMAHOP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-(4-chloro-1,5-dimethyl-1H-pyrazole-3-amido)-4-cyclopropylpyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-3-(4-chloro-1,5-dimethylpyrazole-3-amido)-4-cyclopropylpyrrolidin-1-yl]propanoic acid
• 别名: 3-((3R*,4S*)-3-{[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]amino}-4-cyclopropyl-1-pyrrolidinyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.0629427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.637002
• LogD (pH = 7.4): -1.6477017
• Log P: -1.6364393
• 摩尔折射率: 101.6525 cm^3
• 极化性: 34.53065 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6