(3S,4S)-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 572383
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)c([nH]nc1C)C1CC1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(C)n[nH]c1C1CC1)C
• InChI: InChI=1S/C16H23N3O3/c1-8(2)11-6-19(7-12(11)16(21)22)15(20)13-9(3)17-18-14(13)10-4-5-10/h8,10-12H,4-7H2,1-3H3,(H,17,18)(H,21,22)/t11-,12+/m0/s1
• InChIKey: PSUURRNSWNDBMK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1625786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16153376
• LogD (pH = 7.4): -1.8596749
• Log P: 1.0413443
• 摩尔折射率: 82.7999 cm^3
• 极化性: 31.028425 Å^3
• 极化表面积: 86.29 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: 1.44
• LOG S: -2.66
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4