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

• ChemBase编号: 326597
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N2CCCC2)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)11-20(19(25)26)12-16(18(24)23-9-4-5-10-23)17(22(20)3)15-7-6-8-21-13-15/h6-8,13-14,16-17H,4-5,9-12H2,1-3H3,(H,25,26)/t16-,17-,20-/m0/s1
• InChIKey: BJYPQWITYJKDDH-ZWOKBUDYSA-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-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-isobutyl-1-methyl-5-pyridin-3-yl-4-(pyrrolidin-1-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5197772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7674322
• LogD (pH = 7.4): -0.7670572
• Log P: -0.7667213
• 摩尔折射率: 99.1143 cm^3
• 极化性: 38.84584 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: 1.89
• LOG S: -4.21
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5