(3S,4R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 703838
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: N1(C(=O)C2(CC2)COC)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: COCC1(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C16H20N2O4/c1-22-10-16(4-5-16)15(21)18-8-12(13(9-18)14(19)20)11-3-2-6-17-7-11/h2-3,6-7,12-13H,4-5,8-10H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: XXDONAMQSIFONF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9783318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2219199
• LogD (pH = 7.4): -2.854405
• Log P: -0.6966862
• 摩尔折射率: 78.722 cm^3
• 极化性: 30.696852 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.21
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5