(3S,4S)-4-cyclopropyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 367499
• 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)C2CC2)C(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-3-6-19-9-12(10(2)17-19)15(20)18-7-13(11-4-5-11)14(8-18)16(21)22/h9,11,13-14H,3-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: HXJVQXWRNYQHRD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9136133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47434315
• LogD (pH = 7.4): -2.0840948
• Log P: 1.032668
• 摩尔折射率: 93.1432 cm^3
• 极化性: 31.027159 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 0.79
• LOG S: -2.1
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5