(3S,4R)-4-(2-methylphenyl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 323929
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(n(nc1C)C)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-7-5-6-8-16(13)18-11-24(12-19(18)21(26)27)20(25)10-9-17-14(2)22-23(4)15(17)3/h5-8,18-19H,9-12H2,1-4H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: IPNSUVYIBXWFBM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1509824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77443516
• LogD (pH = 7.4): -0.8852591
• Log P: 1.8721942
• 摩尔折射率: 115.4615 cm^3
• 极化性: 39.510834 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: 2.77
• LOG S: -4.26
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5