(3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 451506
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N3O2/c1-8-11(9(2)16-15-8)5-17-6-12(10-3-4-10)13(7-17)14(18)19/h10,12-13H,3-7H2,1-2H3,(H,15,16)(H,18,19)/t12-,13+/m0/s1
• InChIKey: RIIRFSCNUHASBF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4955275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7671323
• LogD (pH = 7.4): -1.7649028
• Log P: -1.7641073
• 摩尔折射率: 73.4752 cm^3
• 极化性: 27.828686 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.28
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4