(3S,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 724243
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-4-22-14(3)16(13(2)20-22)10-21-11-17(18(12-21)19(23)24)15-8-6-5-7-9-15/h5-9,17-18H,4,10-12H2,1-3H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: KXTVHDJSLSDTCB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.4202937
• LogD (pH = 7.4): -0.4186973
• Log P: -0.41773915
• 摩尔折射率: 106.1874 cm^3
• 极化性: 36.20872 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: 3.4519126
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.46
• LOG S: -5.76
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1