(3S,4S)-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 707234
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(n(nc1)CC=C)C)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: C=CCn1ncc(c1C)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O2/c1-5-6-19-12(4)13(7-17-19)8-18-9-14(11(2)3)15(10-18)16(20)21/h5,7,11,14-15H,1,6,8-10H2,2-4H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: UMZUGTHRYNMQFX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4448237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57912076
• LogD (pH = 7.4): -0.57800484
• Log P: -0.5768383
• 摩尔折射率: 95.0646 cm^3
• 极化性: 32.061085 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6