(2S)-1-({4-[3-(dimethylcarbamoyl)pyridin-2-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 466048
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N(C)C)c(nccc1)c1ccc(CN2[C@H](C(=O)O)CCC2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1ccc(cc1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O3/c1-22(2)19(24)16-5-3-11-21-18(16)15-9-7-14(8-10-15)13-23-12-4-6-17(23)20(25)26/h3,5,7-11,17H,4,6,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
• InChIKey: HIVOACWSTUVCLT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({4-[3-(dimethylcarbamoyl)pyridin-2-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-({4-[3-(dimethylcarbamoyl)pyridin-2-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid
• 别名: 1-(4-{3-[(dimethylamino)carbonyl]pyridin-2-yl}benzyl)-L-proline

理论计算性质

JChem

• Acid pKa: 1.339543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6098927
• LogD (pH = 7.4): -0.60766417
• Log P: -0.60721487
• 摩尔折射率: 99.4507 cm^3
• 极化性: 39.250145 Å^3
• 极化表面积: 73.74 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: 0.0
• LOG S: -5.16
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5