(3S,4R)-4-phenyl-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 446368
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C18H18N2O3/c21-17(9-13-5-4-8-19-10-13)20-11-15(16(12-20)18(22)23)14-6-2-1-3-7-14/h1-8,10,15-16H,9,11-12H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: KEWXCQHDONJYPL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-(pyridin-3-ylacetyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0088534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06679139
• LogD (pH = 7.4): -1.7082925
• Log P: 0.45832774
• 摩尔折射率: 85.0178 cm^3
• 极化性: 32.906788 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 1.44
• LOG S: -1.39
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4