(2S,4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 338450
• 分子式: C12H19ClN4O2
• 平均质量: 286.75786
• 单一同位素质量: 286.11965355
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1[nH]nc(c1Cl)C)N(C)C
• InChI: InChI=1S/C12H19ClN4O2/c1-7-11(13)9(15-14-7)6-17-5-8(16(2)3)4-10(17)12(18)19/h8,10H,4-6H2,1-3H3,(H,14,15)(H,18,19)/t8-,10+/m1/s1
• InChIKey: TWNBXNJSKZQDGW-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)-L-proline

理论计算性质

JChem

• Acid pKa: 3.9089093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2085567
• LogD (pH = 7.4): -2.2020795
• Log P: -2.20064
• 摩尔折射率: 73.9775 cm^3
• 极化性: 28.435553 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -3.98
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4