(3S,4S)-4-cyclopropyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 377230
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCc1cn(nc1)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-16-7-10(6-15-16)4-5-17-8-12(11-2-3-11)13(9-17)14(18)19/h6-7,11-13H,2-5,8-9H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: WZYIPZFCHAGTFF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6843426
• LogD (pH = 7.4): -1.6832569
• Log P: -1.682684
• 摩尔折射率: 83.705 cm^3
• 极化性: 27.832136 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.2679188

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -3.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5