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

• ChemBase编号: 632820
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1n[nH]c(c1C)C)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H23N3O3/c1-9-10(2)17-18-14(9)5-6-15(20)19-7-12(11-3-4-11)13(8-19)16(21)22/h11-13H,3-8H2,1-2H3,(H,17,18)(H,21,22)/t12-,13+/m0/s1
• InChIKey: JNDISCXPNIPKLF-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9697866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54833305
• LogD (pH = 7.4): -2.1797085
• Log P: 0.8843284
• 摩尔折射率: 82.4826 cm^3
• 极化性: 31.232946 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.65
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5