(2S,4S,5R)-4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 442324
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N2C[C@@H](O[C@@H](C2)C)C)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)N1C[C@H](C)O[C@@H](C1)C)C(=O)O)C
• InChI: InChI=1S/C22H33N3O4/c1-14(2)9-22(21(27)28)10-18(19(24(22)5)17-7-6-8-23-11-17)20(26)25-12-15(3)29-16(4)13-25/h6-8,11,14-16,18-19H,9-10,12-13H2,1-5H3,(H,27,28)/t15-,16+,18-,19-,22-/m0/s1
• InChIKey: VENNJWKYLQUDDZ-MHRUYAEQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-2-isobutyl-1-methyl-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5180657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.558582
• LogD (pH = 7.4): -0.5582071
• Log P: -0.5578712
• 摩尔折射率: 109.4854 cm^3
• 极化性: 43.23059 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.95
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5