(2S,4S,5R)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 431042
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCc1ncncc1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCc1ccncn1)C(=O)O)C
• InChI: InChI=1S/C21H27N5O3/c1-14(2)9-21(20(28)29)10-17(18(26(21)3)15-5-4-7-22-11-15)19(27)24-12-16-6-8-23-13-25-16/h4-8,11,13-14,17-18H,9-10,12H2,1-3H3,(H,24,27)(H,28,29)/t17-,18-,21-/m0/s1
• InChIKey: BWRFGSOUZZCNRG-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.62157893
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5145513
• LogD (pH = 7.4): -1.5142672
• Log P: -1.5139006
• 摩尔折射率: 107.4313 cm^3
• 极化性: 41.864914 Å^3
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.08
• LOG S: -4.11
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 7